930	490	940	0:SP2_SP-NON_SP3	C	C	P	2:2:4:	4:4:4:3:	3:3:	N-2:P-2:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(PC[6a])(CC3)	C(CH3)3(CNP)	P(C[6a]C[6a]2)(CCN)	C(NC[6a])(PC[6a])(CC3)	C(CH3)3(CNP)	P(C[6a]C[6a]2)(CCN)	126.2240	2.720	2	126.2240	7.396	2	126.2240	7.396	2	126.2240	7.396	2	123.7175	30.725	18	123.7175	30.725	18
930	490	940	0:SP2_SP-NON_SP3	C	C	P	2:4:1:	3:3:1:1:	3:3:	P-2:C-4:H-1:	P-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(PC[6a])(CHHP)(H)	C(PC[6a]2)(CHP)(H)2	P(C[6a]C[6a]2)(CCH)	C(PC[6a])(CHHP)(H)	C(PC[6a]2)(CHP)(H)2	P(C[6a]C[6a]2)(CCH)	122.0040	0.462	2	122.0040	0.214	2	122.0040	0.214	2	122.0040	0.214	2	123.7175	30.725	18	123.7175	30.725	18
930	490	940	0:SP2_SP-NON_SP3	C	C	P	2:4:1:	4:3:1:1:	3:3:	P-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(PC[6a])(CCHH)(H)	C(CHHP)(CHP)(H)2	P(C[6a]C[6a]2)(CCH)	C(PC[6a])(CCHH)(H)	C(CHHP)(CHP)(H)2	P(C[6a]C[6a]2)(CCH)	132.2470	0.000	1	132.2470	0.000	1	132.2470	0.000	1	132.2470	0.000	1	123.7175	30.725	18	123.7175	30.725	18
930	490	940	0:SP2_SP-NON_SP3	C	C	P	2:4:3:	4:4:4:3:	3:3:	P-2:C-4:C-3:	C-4:C-4:C-4:C-3:	C[5]-3:C-3:	C(PC[5])(CC3)(CCP)	C(CH3)3(CCP)	P(C[5]N[5]2)(CCC)	C(PC[5])(CC3)(CCP)	C(CH3)3(CCP)	P(C[5]N[5]2)(CCC)	113.2920	0.150	2	113.2920	0.022	2	113.2920	0.022	2	113.2920	0.022	2	123.7175	30.725	18	123.7175	30.725	18
930	490	940	0:SP2_SP-NON_SP3	C	C	P	3:2:4:	3:4:1:1:	3:3:	C[6]-3:P-2:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:	C(C[6]N[6]2)(PC[6a])(CCHH)	C(CC[6]P)(CCHH)(H)2	P(C[6a]C[6a]2)(CC[6]C)	C(C[6]N[6]2)(PC[6a])(CCHH)	C(CC[6]P)(CCHH)(H)2	P(C[6a]C[6a]2)(CC[6]C)	129.6940	0.568	3	129.6940	0.323	3	129.6940	0.323	3	129.6940	0.323	3	123.7175	30.725	18	123.7175	30.725	18
930	490	940	0:SP2_SP-NON_SP3	C	C	P	3:4:2:	3:4:4:4:	3:1:	Ge[6]-3:C-4:P-2:	C-3:C-4:C-4:C-4:	C-3:H-1:	C(Ge[6]N[6]2)(CC3)(PH)	C(CGe[6]P)(CH3)3	P(CGe[6]C)(H)	C(Ge[6]N[6]2)(CC3)(PH)	C(CGe[6]P)(CH3)3	P(CGe[6]C)(H)	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	123.7175	30.725	18	123.7175	30.725	18
930	490	940	0:SP2_SP-NON_SP3	C	C	P	4:2:1:	4:3:2:1:	3:3:	C-4:P-2:Br-1:	C[3]-4:C-3:O-2:H-1:	C[6a]-3:C-3:	C(CC[3]HO)(PC[6a])(Br)	C(C[3]C[3]2H)(CBrP)(OC)(H)	P(C[6a]C[6a]2)(CBrC)	C(CC[3]HO)(PC[6a])(Br)	C(C[3]C[3]2H)(CBrP)(OC)(H)	P(C[6a]C[6a]2)(CBrC)	119.9650	0.000	1	119.9650	0.000	1	119.9650	0.000	1	119.9650	0.000	1	123.7175	30.725	18	123.7175	30.725	18
930	490	940	0:SP2_SP-NON_SP3	C	C	P	4:2:4:	3:1:1:1:	3:3:	C[6]-4:P-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[6]C[6]P[6]H)(PC[6a])(CH3)	C(CC[6]P)(H)3	P(C[6a]C[6a]2)(CC[6]C)	C(C[6]C[6]P[6]H)(PC[6a])(CH3)	C(CC[6]P)(H)3	P(C[6a]C[6a]2)(CC[6]C)	126.3700	0.520	2	126.3700	0.271	2	126.3700	0.271	2	126.3700	0.271	2	123.7175	30.725	18	123.7175	30.725	18
930	490	940	0:SP2_SP-NON_SP3	C	C	P	4:2:4:	3:3:2:1:	4:3:	C-4:P-2:C-4:	C[6a]-3:C-3:O-2:H-1:	C[6]-4:C-3:	C(CC[6a]HO)(PC[6])(CC3)	C(C[6a]C[6a]2)(CCP)(OH)(H)	P(C[6]C[6]2H)(CCC)	C(CC[6a]HO)(PC[6])(CC3)	C(C[6a]C[6a]2)(CCP)(OH)(H)	P(C[6]C[6]2H)(CCC)	125.8770	0.817	2	125.8770	0.668	2	125.8770	0.668	2	125.8770	0.668	2	123.7175	30.725	18	123.7175	30.725	18
930	490	940	0:SP2_SP-NON_SP3	C	C	P	4:2:4:	4:4:4:3:	4:3:	C-4:P-2:C-4:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(CC[6a]HO)(PC[6])(CC3)	C(CH3)3(CCP)	P(C[6]C[6]2H)(CCC)	C(CC[6a]HO)(PC[6])(CC3)	C(CH3)3(CCP)	P(C[6]C[6]2H)(CCC)	118.6595	0.207	2	118.6595	0.043	2	118.6595	0.043	2	118.6595	0.043	2	123.7175	30.725	18	123.7175	30.725	18
930	490	941	0:SP2_SP2_SP3	C	C	N	2:2:4:	4:4:4:3:	3:3:	N-2:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(NC[6])(CC3)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	C(NC[6a])(NC[6])(CC3)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	116.2350	0.000	1	116.2350	0.000	1	116.2350	0.000	1	115.0130	3.030	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:2:4:	4:4:4:3:	3:3:	N-2:P-2:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(PC[6a])(CC3)	C(CH3)3(CNP)	N(C[6a]C[6a]2)(CCP)	C(NC[6a])(PC[6a])(CC3)	C(CH3)3(CNP)	N(C[6a]C[6a]2)(CCP)	114.4020	1.954	2	114.4020	3.820	2	114.4020	3.820	2	115.0130	3.030	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:2:4:	4:4:4:3:	4:3:	N-2:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(NC[6a])(NC[6])(CC3)	C(CH3)3(CNN)	N(C[6]C[6]2Rh)(CCN)	C(NC[6a])(NC[6])(CC3)	C(CH3)3(CNN)	N(C[6]C[6]2Rh)(CCN)	116.4820	0.000	1	116.4820	0.000	1	116.4820	0.000	1	116.4820	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:3:4:	3:1:1:1:	3:3:	N-2:N-3:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(NC[5])(NCuH)(CH3)	C(CNN)(H)3	N(C[5]C[5,6a]N[5])(CCN)	C(NC[5])(NCuH)(CH3)	C(CNN)(H)3	N(C[5]C[5,6a]N[5])(CCN)	112.6120	0.000	1	112.6120	0.000	1	112.6120	0.000	1	112.6120	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:3:4:	4:4:4:3:	3:3:	N-2:N-3:C-4:	C-4:C-4:C-4:C-3:	C[5a]-3:C-3:	C(NC[5a])(NPtH)(CC3)	C(CH3)3(CNN)	N(C[5a]C[5a]N[5a])(CCN)	C(NC[5a])(NPtH)(CC3)	C(CH3)3(CNN)	N(C[5a]C[5a]N[5a])(CCN)	113.7793	0.734	4	113.7793	0.538	4	113.7793	0.538	4	113.4160	1.063	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:3:4:	4:4:4:3:	3:3:	N-2:N-3:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(NLiC)(CC3)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	C(NC[6a])(NLiC)(CC3)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	111.9630	0.000	1	111.9630	0.000	1	111.9630	0.000	1	113.4160	1.063	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	2:3:1:1:	4:3:	N-2:C-4:O-1:	O-2:C-3:H-1:H-1:	C[6]-4:C-3:	C(NC[6])(CHHO)(O)	C(OC[6a])(CNO)(H)2	N(C[6]C[6]2H)(CCO)	C(NC[6])(CHHO)(O)	C(OC[6a])(CNO)(H)2	N(C[6]C[6]2H)(CCO)	119.2880	0.000	1	119.2880	0.000	1	119.2880	0.000	1	119.2880	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:Br-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CBrHH)(O)	C(CNO)(Br)(H)2	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CBrHH)(O)	C(CNO)(Br)(H)2	N(C[6a]C[6a]2)(CCO)	114.2110	0.000	1	114.2110	0.000	1	114.2110	0.000	1	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C[5]-3:C-3:	C(NC[5])(CF3)(O)	C(CNO)(F)3	N(C[5]C[5]O[5])(CCO)	C(NC[5])(CF3)(O)	C(CNO)(F)3	N(C[5]C[5]O[5])(CCO)	112.8720	0.000	1	112.8720	0.000	1	112.8720	0.000	1	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C[5a]-3:C-3:	C(NC[5a])(CF3)(O)	C(CNO)(F)3	N(C[5a]C[5a]N[5a])(CCO)	C(NC[5a])(CF3)(O)	C(CNO)(F)3	N(C[5a]C[5a]N[5a])(CCO)	113.6930	0.000	1	113.6930	0.000	1	113.6930	0.000	1	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(NC[6a])(CF3)(O)	C(CNO)(F)3	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CF3)(O)	C(CNO)(F)3	N(C[6a]C[6a]2)(CCO)	115.3400	0.000	1	115.3400	0.000	1	115.3400	0.000	1	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:F-1:F-1:F-1:	N[5]-3:C-3:	C(NN[5])(CF3)(O)	C(CNO)(F)3	N(N[5]C[5]2)(CCO)	C(NN[5])(CF3)(O)	C(CNO)(F)3	N(N[5]C[5]2)(CCO)	112.5730	0.000	1	112.5730	0.000	1	112.5730	0.000	1	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(NC[5])(CH3)(O)	C(CNO)(H)3	N(C[5]N[5]2)(CCO)	C(NC[5])(CH3)(O)	C(CNO)(H)3	N(C[5]N[5]2)(CCO)	114.7605	0.244	2	114.7605	0.060	2	114.7585	0.071	4	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(NC[5])(CH3)(O)	C(CNO)(H)3	N(C[5]N[5]S[5])(CCO)	C(NC[5])(CH3)(O)	C(CNO)(H)3	N(C[5]N[5]S[5])(CCO)	114.7565	0.391	2	114.7565	0.153	2	114.7585	0.071	4	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:	C(NC[5a])(CH3)(O)	C(CNO)(H)3	N(C[5a]N[5a]S[5a])(CCO)	C(NC[5a])(CH3)(O)	C(CNO)(H)3	N(C[5a]N[5a]S[5a])(CCO)	115.2010	0.492	2	115.2010	0.242	2	115.2010	0.242	2	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(O)	C(CNO)(H)3	N(C[6a]C[6,6a]C[6a])(CCO)	C(NC[6a])(CH3)(O)	C(CNO)(H)3	N(C[6a]C[6,6a]C[6a])(CCO)	115.5130	0.000	1	115.5130	0.000	1	114.7814	0.972	14	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(O)	C(CNO)(H)3	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CH3)(O)	C(CNO)(H)3	N(C[6a]C[6a]2)(CCO)	115.6530	0.652	4	115.6530	0.425	4	114.7814	0.972	14	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	3:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(O)	C(CNO)(H)3	N(C[6a]C[6a]N[6a])(CCO)	C(NC[6a])(CH3)(O)	C(CNO)(H)3	N(C[6a]C[6a]N[6a])(CCO)	114.3128	0.852	9	114.3128	0.726	9	114.7814	0.972	14	114.6026	0.958	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	4:3:	N-2:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[5]-4:C-3:	C(NC[5])(CCl3)(O)	C(CNO)(Cl)3	N(C[5]C[5]2H)(CCO)	C(NC[5])(CCl3)(O)	C(CNO)(Cl)3	N(C[5]C[5]2H)(CCO)	115.2140	0.000	1	115.2140	0.000	1	115.2140	0.000	1	115.6586	0.790	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	4:3:	N-2:C-4:O-1:	C-3:Cl-1:Cl-1:Cl-1:	C[6]-4:C-3:	C(NC[6])(CCl3)(O)	C(CNO)(Cl)3	N(C[6]C[6,6a]C[6]H)(CCO)	C(NC[6])(CCl3)(O)	C(CNO)(Cl)3	N(C[6]C[6,6a]C[6]H)(CCO)	116.8860	0.000	1	116.8860	0.000	1	116.8860	0.000	1	115.6586	0.790	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	4:3:	N-2:C-4:O-1:	C-3:F-1:F-1:F-1:	C[6]-4:C-3:	C(NC[6])(CF3)(O)	C(CNO)(F)3	N(C[6]C[6]2C)(CCO)	C(NC[6])(CF3)(O)	C(CNO)(F)3	N(C[6]C[6]2C)(CCO)	114.3980	0.000	1	114.3980	0.000	1	114.3980	0.000	1	115.6586	0.790	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	4:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(NC[5])(CH3)(O)	C(CNO)(H)3	N(C[5]C[5]N[5]N)(CCO)	C(NC[5])(CH3)(O)	C(CNO)(H)3	N(C[5]C[5]N[5]N)(CCO)	115.1850	0.000	1	115.1850	0.000	1	115.1850	0.000	1	115.6586	0.790	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	4:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6,6]-4:C-3:	C(NC[6,6])(CH3)(O)	C(CNO)(H)3	N(C[6,6]C[6,6]C[6]2)(CCO)	C(NC[6,6])(CH3)(O)	C(CNO)(H)3	N(C[6,6]C[6,6]C[6]2)(CCO)	116.3520	0.000	1	116.3520	0.000	1	116.3520	0.000	1	115.6586	0.790	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	4:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(NC[6])(CH3)(O)	C(CNO)(H)3	N(C[6]C[5,6]C[6]H)(CCO)	C(NC[6])(CH3)(O)	C(CNO)(H)3	N(C[6]C[5,6]C[6]H)(CCO)	116.3820	0.000	1	116.3820	0.000	1	115.7875	0.707	2	115.6586	0.790	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	4:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(NC[6])(CH3)(O)	C(CNO)(H)3	N(C[6]C[6]2H)(CCO)	C(NC[6])(CH3)(O)	C(CNO)(H)3	N(C[6]C[6]2H)(CCO)	115.1930	0.000	1	115.1930	0.000	1	115.7875	0.707	2	115.6586	0.790	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	6:3:	N-2:C-4:H-1:	C-3:H-1:H-1:H-1:	B[3x3,3x5,12x6]-6:C-3:	C(NB[3x3,3x5,12x6])(CH3)(H)	C(CHN)(H)3	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2W)(CCH)	C(NB[3x3,3x5,12x6])(CH3)(H)	C(CHN)(H)3	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2W)(CCH)	121.1610	0.000	1	121.1610	0.000	1	121.1610	0.000	1	117.8547	8.377	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:1:1:1:	6:3:	N-2:C-4:O-1:	C-3:H-1:H-1:H-1:	B[5x3,5x5,20x6]-6:C-3:	C(NB[5x3,5x5,20x6])(CH3)(O)	C(CNO)(H)3	N(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CCO)	C(NB[5x3,5x5,20x6])(CH3)(O)	C(CNO)(H)3	N(B[5x3,5x5,20x6]B[5x3,5x5,20x6]3C[5x3,5x5,20x6]2)(CCO)	116.2015	0.598	2	116.2015	0.357	2	116.2015	0.357	2	117.8547	8.377	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:2:1:1:	3:3:	N-2:C-4:O-1:	C-3:C-2:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(O)	C(CNO)(CN)(H)2	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CCHH)(O)	C(CNO)(CN)(H)2	N(C[6a]C[6a]2)(CCO)	113.7090	0.000	1	113.7090	0.000	1	113.7090	0.000	1	115.0555	3.626	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:2:1:1:	3:3:	N-2:C-4:O-1:	C-3:N-2:H-1:H-1:	C[5a]-3:C-3:	C(NC[5a])(CHHN)(O)	C(CNO)(NC)(H)2	N(C[5a]C[5a]S[5a])(CCO)	C(NC[5a])(CHHN)(O)	C(CNO)(NC)(H)2	N(C[5a]C[5a]S[5a])(CCO)	116.4020	0.000	1	116.4020	0.000	1	116.4020	0.000	1	115.0555	3.626	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:3:1:1:	4:3:	N-2:C-4:O-1:	C-3:N-3:H-1:H-1:	C[5]-4:C-3:	C(NC[5])(CHHN)(O)	C(CNO)(NCC)(H)2	N(C[5]C[5]2Fe)(CCO)	C(NC[5])(CHHN)(O)	C(CNO)(NCC)(H)2	N(C[5]C[5]2Fe)(CCO)	113.6650	0.000	1	113.6650	0.000	1	113.6650	0.000	1	113.6650	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	3:4:4:4:	3:3:	N-2:C-4:Cl-1:	C-3:C-4:C-4:C-4:	C[6a]-3:C-3:	C(NC[6a])(CC3)(Cl)	C(CClN)(CH3)3	N(C[6a]C[6a]2)(CClC)	C(NC[6a])(CC3)(Cl)	C(CClN)(CH3)3	N(C[6a]C[6a]2)(CClC)	124.7930	0.099	2	124.7930	0.010	2	124.7930	0.010	2	124.7930	0.010	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:3:1:1:	3:3:	N-2:C-4:H-1:	S-4:C-3:H-1:H-1:	N[6]-3:C-3:	C(NN[6])(CHHS)(H)	C(SC[6a]OO)(CHN)(H)2	N(N[6]C[6]2)(CCH)	C(NN[6])(CHHS)(H)	C(SC[6a]OO)(CHN)(H)2	N(N[6]C[6]2)(CCH)	117.9410	0.000	1	117.9410	0.000	1	117.9410	0.000	1	114.2415	3.489	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:3:1:1:	3:3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:	C(NC[5a])(CCHH)(O)	C(CCHH)(CNO)(H)2	N(C[5a]N[5a]S[5a])(CCO)	C(NC[5a])(CCHH)(O)	C(CCHH)(CNO)(H)2	N(C[5a]N[5a]S[5a])(CCO)	116.0090	0.000	1	116.0090	0.000	1	116.0090	0.000	1	114.2415	3.489	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:3:1:1:	3:3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-3:C-3:	C(NC[6])(CCHH)(O)	C(CH3)(CNO)(H)2	N(C[6]C[6,6a]S[6])(CCO)	C(NC[6])(CCHH)(O)	C(CH3)(CNO)(H)2	N(C[6]C[6,6a]S[6])(CCO)	112.6650	0.000	1	112.6650	0.000	1	112.6650	0.000	1	114.2415	3.489	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:3:1:1:	3:3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	N(C[6a]C[6a,6a]C[6a])(CCO)	C(NC[6a])(CCHH)(O)	C(CC[6a]2H)(CNO)(H)2	N(C[6a]C[6a,6a]C[6a])(CCO)	114.1290	0.000	1	114.1290	0.000	1	113.4634	0.524	5	114.2415	3.489	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:3:1:1:	3:3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(O)	C(CH3)(CNO)(H)2	N(C[6a]C[6a]N[6a])(CCO)	C(NC[6a])(CCHH)(O)	C(CH3)(CNO)(H)2	N(C[6a]C[6a]N[6a])(CCO)	112.6960	0.119	2	112.6960	0.014	2	113.4634	0.524	5	114.2415	3.489	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:3:1:1:	3:3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(O)	C(CHHN)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CCHH)(O)	C(CHHN)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	113.8980	0.291	2	113.8980	0.085	2	113.4634	0.524	5	114.2415	3.489	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:3:1:1:	4:3:	N-2:C-4:O-1:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(NC[6])(CCHH)(O)	C(CCHO)(CNO)(H)2	N(C[6]C[6]2H)(CCO)	C(NC[6])(CCHH)(O)	C(CCHO)(CNO)(H)2	N(C[6]C[6]2H)(CCO)	116.1210	0.000	1	116.1210	0.000	1	116.1210	0.000	1	116.1210	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:3:3:1:	3:3:	N-2:C-4:O-1:	C-4:C-3:N-3:H-1:	C[6]-3:C-3:	C(NC[6])(CCHN)(O)	C(CH3)(CNO)(NHS)(H)	N(C[6]N[6]S[6])(CCO)	C(NC[6])(CCHN)(O)	C(CH3)(CNO)(NHS)(H)	N(C[6]N[6]S[6])(CCO)	113.4840	0.000	1	113.4840	0.000	1	113.4840	0.000	1	113.4840	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:3:1:	3:3:	N-2:C-4:H-1:	C-4:C-4:C-3:H-1:	N[5]-3:C-3:	C(NN[5])(CCCH)(H)	C(CCCH)2(CHN)(H)	N(N[5]C[5]2)(CCH)	C(NN[5])(CCCH)(H)	C(CCCH)2(CHN)(H)	N(N[5]C[5]2)(CCH)	121.5920	0.000	1	121.5920	0.000	1	121.5920	0.000	1	116.1295	16.725	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:3:1:	3:3:	N-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CCHO)(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CCO)	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CCHO)(CNO)(H)	N(C[6a]C[6a,6a]C[6a])(CCO)	113.0360	0.820	2	113.0360	0.673	2	114.3087	5.195	3	116.1295	16.725	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:3:1:	3:3:	N-2:C-4:O-1:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CCCH)(O)	C(CC[6a]2H)(CC[6a]HO)(CNO)(H)	N(C[6a]C[6a]2)(CCO)	116.8540	0.000	1	116.8540	0.000	1	114.3087	5.195	3	116.1295	16.725	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:3:1:	4:3:	N-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C[5]-4:C-3:	C(NC[5])(CCCH)(H)	C(CCHH)2(CHN)(H)	N(C[5]C[5,6a]C[5]H)(CCH)	C(NC[5])(CCCH)(H)	C(CCHH)2(CHN)(H)	N(C[5]C[5,6a]C[5]H)(CCH)	123.8410	0.000	1	123.8410	0.000	1	123.8410	0.000	1	123.8410	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:3:3:	3:3:	N-2:C-4:H-1:	C-4:C-4:C-3:C-3:	C[6a]-3:C-3:	C(NC[6a])(CC3)(H)	C(CC3)(CH3)(CHN)2	N(C[6a]C[6a]2)(CCH)	C(NC[6a])(CC3)(H)	C(CC3)(CH3)(CHN)2	N(C[6a]C[6a]2)(CCH)	122.4840	1.102	2	122.4840	1.214	2	122.4840	1.214	2	119.1313	34.328	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:3:3:	3:3:	N-2:C-4:O-1:	C-4:C-4:C-3:N-3:	C[6a]-3:C-3:	C(NC[6a])(CCCN)(O)	C(CH3)2(CNO)(NHS)	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CCCN)(O)	C(CH3)2(CNO)(NHS)	N(C[6a]C[6a]2)(CCO)	112.4260	0.000	1	112.4260	0.000	1	112.4260	0.000	1	119.1313	34.328	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:4:3:	3:3:	N-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[5]-3:C-3:	C(NC[5])(CC3)(O)	C(CH3)3(CNO)	N(C[5]N[5]S[5])(CCO)	C(NC[5])(CC3)(O)	C(CH3)3(CNO)	N(C[5]N[5]S[5])(CCO)	115.8500	0.011	2	115.8500	0.000	2	115.8500	0.000	2	115.4978	0.429	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:4:3:	3:3:	N-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:	C(NC[6])(CC3)(O)	C(CH3)3(CNO)	N(C[6]C[6]N[6])(CCO)	C(NC[6])(CC3)(O)	C(CH3)3(CNO)	N(C[6]C[6]N[6])(CCO)	115.0290	0.000	1	115.0290	0.000	1	115.0290	0.000	1	115.4978	0.429	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:4:3:	3:3:	N-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CC3)(O)	C(CH3)3(CNO)	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CC3)(O)	C(CH3)3(CNO)	N(C[6a]C[6a]2)(CCO)	114.9035	0.252	2	114.9035	0.064	2	115.4193	0.830	3	115.4978	0.429	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:4:3:	3:3:	N-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CC3)(O)	C(CH3)3(CNO)	N(C[6a]C[6a]N[6a])(CCO)	C(NC[6a])(CC3)(O)	C(CH3)3(CNO)	N(C[6a]C[6a]N[6a])(CCO)	116.4510	0.000	1	116.4510	0.000	1	115.4193	0.830	3	115.4978	0.429	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:1:	4:4:4:3:	4:3:	N-2:C-4:O-1:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(NC[6])(CC3)(O)	C(CHHO)(CH3)2(CNO)	N(C[6]C[6]2H)(CCO)	C(NC[6])(CC3)(O)	C(CHHO)(CH3)2(CNO)	N(C[6]C[6]2H)(CCO)	120.1930	0.000	1	120.1930	0.000	1	120.1930	0.000	1	120.1930	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:1:	O-2:C-4:N-2:	C-3:Cl-1:Cl-1:Cl-1:	C-3:H-1:	C(OC[6,6])(CCl3)(NH)	C(CNO)(Cl)3	N(CCO)(H)	C(OC[6,6])(CCl3)(NH)	C(CNO)(Cl)3	N(CCO)(H)	127.5800	0.000	1	127.5800	0.000	1	128.1335	0.613	2	128.1335	0.613	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:1:	O-2:C-4:N-2:	C-3:Cl-1:Cl-1:Cl-1:	C-3:H-1:	C(OC[6])(CCl3)(NH)	C(CNO)(Cl)3	N(CCO)(H)	C(OC[6])(CCl3)(NH)	C(CNO)(Cl)3	N(CCO)(H)	128.6870	0.000	1	128.6870	0.000	1	128.1335	0.613	2	128.1335	0.613	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:2:	O-2:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(OSi[5,6])(CH3)(NN)	C(CNO)(H)3	N(CCO)(NC)	C(OSi[5,6])(CH3)(NN)	C(CNO)(H)3	N(CCO)(NC)	121.4070	0.079	2	121.4070	0.006	2	121.1980	0.134	3	121.1980	0.134	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:2:	O-2:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(OSi[5])(CH3)(NN)	C(CNO)(H)3	N(CCO)(NC)	C(OSi[5])(CH3)(NN)	C(CNO)(H)3	N(CCO)(NC)	120.7800	0.000	1	120.7800	0.000	1	121.1980	0.134	3	121.1980	0.134	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:3:	N-2:C-4:N-2:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(NC[6a])(CF3)(NC)	C(CNN)(F)3	N(CCN)2	C(NC[6a])(CF3)(NC)	C(CNN)(F)3	N(CCN)2	114.7230	0.000	1	114.7230	0.000	1	114.7230	0.000	1	121.7995	45.374	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:3:	N-2:C-4:N-2:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(NC[6a])(CF3)(NC)	C(CNN)(F)3	N(C[6a]C[6a]2)(CCN)	C(NC[6a])(CF3)(NC)	C(CNN)(F)3	N(C[6a]C[6a]2)(CCN)	116.3060	0.000	1	116.3060	0.000	1	116.3060	0.000	1	121.7995	45.374	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:3:	N-2:C-4:N-2:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:	C(NC[5a])(CH3)(NC)	C(CNN)(H)3	N(C[5a]C[5a]O[5a])(CCN)	C(NC[5a])(CH3)(NC)	C(CNN)(H)3	N(C[5a]C[5a]O[5a])(CCN)	126.4700	0.000	1	126.4700	0.000	1	126.4700	0.000	1	121.7995	45.374	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:3:	N-2:C-4:O-2:	C-3:F-1:F-1:F-1:	C[5a]-3:C-3:	C(NC[5a])(CF3)(OC)	C(CNO)(F)3	N(C[5a]C[5a]O[5a])(CCO)	C(NC[5a])(CF3)(OC)	C(CNO)(F)3	N(C[5a]C[5a]O[5a])(CCO)	126.9370	0.000	1	126.9370	0.000	1	126.9370	0.000	1	121.7995	45.374	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:3:	N-2:C-4:O-2:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(NC[6a])(CF3)(OC)	C(CNO)(F)3	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CF3)(OC)	C(CNO)(F)3	N(C[6a]C[6a]2)(CCO)	124.6337	7.382	3	124.6337	54.496	3	124.6337	54.496	3	121.7995	45.374	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:3:	N-2:C-4:O-2:	C-3:F-1:F-1:F-1:	N[5]-3:C-3:	C(NN[5])(CF3)(ONi)	C(CNO)(F)3	N(N[5]C[5]2)(CCO)	C(NN[5])(CF3)(ONi)	C(CNO)(F)3	N(N[5]C[5]2)(CCO)	113.8290	0.112	2	113.8290	0.012	2	113.8290	0.012	2	121.7995	45.374	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:3:	N-2:C-4:O-2:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(NC[5])(CH3)(OC)	C(CNO)(H)3	N(C[5]N[5,6]C[5])(CCO)	C(NC[5])(CH3)(OC)	C(CNO)(H)3	N(C[5]N[5,6]C[5])(CCO)	128.4880	0.000	1	128.4880	0.000	1	128.4880	0.000	1	121.7995	45.374	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:3:	N-2:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(OC)	C(CNO)(H)3	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CH3)(OC)	C(CNO)(H)3	N(C[6a]C[6a]2)(CCO)	129.0140	0.000	1	129.0140	0.000	1	123.5555	59.590	2	121.7995	45.374	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	3:3:	N-2:C-4:O-2:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(OTi)	C(CNO)(H)3	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CH3)(OTi)	C(CNO)(H)3	N(C[6a]C[6a]2)(CCO)	118.0970	0.000	1	118.0970	0.000	1	123.5555	59.590	2	121.7995	45.374	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:1:1:1:	4:3:	N-2:C-4:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(NC[5a])(CH3)(NC)	C(CNN)(H)3	N(CC3)(CCN)	C(NC[5a])(CH3)(NC)	C(CNN)(H)3	N(CC3)(CCN)	113.8560	0.000	1	113.8560	0.000	1	113.8560	0.000	1	113.8560	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	3:3:1:1:	3:3:	N-2:C-4:S-2:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(SC)	C(CC[6a]N)(CNS)(H)2	N(C[6a]C[6a]2)(CCS)	C(NC[6a])(CCHH)(SC)	C(CC[6a]N)(CNS)(H)2	N(C[6a]C[6a]2)(CCS)	123.6603	0.487	3	123.6603	0.237	3	123.6603	0.237	3	123.6603	0.237	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:3:1:1:	3:3:	N-2:C-4:N-2:	C-4:C-3:F-1:F-1:	C-3:C-3:	C(NC[6a])(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	C(NC[6a])(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	116.7057	3.749	8	116.7057	14.055	8	116.7057	14.055	8	117.3980	28.364	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:3:1:1:	3:3:	N-2:C-4:N-2:	C-4:C-3:F-1:F-1:	C[6a]-3:C-3:	C(NC[6a])(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(C[6a]C[6a]2)(CCN)	C(NC[6a])(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(C[6a]C[6a]2)(CCN)	114.7645	2.542	8	114.7645	6.459	8	114.7645	6.459	8	117.3980	28.364	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:3:1:1:	3:3:	N-2:C-4:O-2:	C-4:C-3:H-1:H-1:	C[5]-3:C-3:	C(NC[5])(CCHH)(OMn)	C(CH3)(CNO)(H)2	N(C[5]N[5]O[5])(CCO)	C(NC[5])(CCHH)(OMn)	C(CH3)(CNO)(H)2	N(C[5]N[5]O[5])(CCO)	115.1767	0.228	3	115.1767	0.052	3	115.1767	0.052	3	117.3980	28.364	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:3:1:1:	3:3:	N-2:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(OC)	C(CH3)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CCHH)(OC)	C(CH3)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	128.4810	0.856	2	128.4810	0.732	2	128.4810	0.732	2	117.3980	28.364	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:3:1:1:	3:3:	N-2:C-4:O-2:	C-4:C-3:H-1:H-1:	N[5]-3:C-3:	C(NN[5])(CCHH)(OC)	C(CH3)(CNO)(H)2	N(N[5]C[5]2)(CCO)	C(NN[5])(CCHH)(OC)	C(CH3)(CNO)(H)2	N(N[5]C[5]2)(CCO)	129.9550	0.000	1	129.9550	0.000	1	129.9550	0.000	1	117.3980	28.364	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:3:1:1:	3:3:	N-2:C-4:O-2:	N-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CHHN)(OFe)	C(NFeCC)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	C(NC[6a])(CHHN)(OFe)	C(NFeCC)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	115.9450	0.000	1	115.9450	0.000	1	115.9450	0.000	1	117.3980	28.364	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:3:1:1:	4:3:	N-2:C-4:O-2:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(NC[6])(CCHH)(OH)	C(CH3)(CNO)(H)2	N(C[6]C[6,6a]2H)(CCO)	C(NC[6])(CCHH)(OH)	C(CH3)(CNO)(H)2	N(C[6]C[6,6a]2H)(CCO)	119.6440	0.000	1	119.6440	0.000	1	119.6440	0.000	1	119.6440	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:4:3:1:	4:3:	O-2:C-4:N-2:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(ON[6])(CCCH)(NC)	C(CH3)2(CNO)(H)	N(CC3)(CCO)	C(ON[6])(CCCH)(NC)	C(CH3)2(CNO)(H)	N(CC3)(CCO)	123.5210	0.000	1	123.5210	0.000	1	123.5210	0.000	1	123.5210	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:4:4:3:	3:3:	N-2:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:	C(NC[6])(CC3)(OCu)	C(CH3)3(CNO)	N(C[6]C[6]N[6])(CCO)	C(NC[6])(CC3)(OCu)	C(CH3)3(CNO)	N(C[6]C[6]N[6])(CCO)	115.0550	0.000	1	115.0550	0.000	1	116.8800	2.700	4	116.8800	2.700	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:4:4:3:	3:3:	N-2:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:	C(NC[6])(CC3)(OMn)	C(CH3)3(CNO)	N(C[6]C[6]N[6])(CCO)	C(NC[6])(CC3)(OMn)	C(CH3)3(CNO)	N(C[6]C[6]N[6])(CCO)	115.9840	0.000	1	115.9840	0.000	1	116.8800	2.700	4	116.8800	2.700	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:4:4:3:	3:3:	N-2:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:	C(NC[6])(CC3)(ONi)	C(CH3)3(CNO)	N(C[6]C[6]N[6])(CCO)	C(NC[6])(CC3)(ONi)	C(CH3)3(CNO)	N(C[6]C[6]N[6])(CCO)	118.6040	0.000	1	118.6040	0.000	1	116.8800	2.700	4	116.8800	2.700	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:2:	4:4:4:3:	3:3:	N-2:C-4:O-2:	C-4:C-4:C-4:C-3:	C[6]-3:C-3:	C(NC[6])(CC3)(OZn)	C(CH3)3(CNO)	N(C[6]C[6]N[6])(CCO)	C(NC[6])(CC3)(OZn)	C(CH3)3(CNO)	N(C[6]C[6]N[6])(CCO)	117.8770	0.000	1	117.8770	0.000	1	116.8800	2.700	4	116.8800	2.700	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(NC[6a])(CF3)(CCC)	C(CCN)(F)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CF3)(CCC)	C(CCN)(F)3	N(C[6a]C[6a]2)(CCC)	115.7560	0.000	1	115.7560	0.000	1	117.5150	28.406	4	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(NC[6a])(CF3)(CCH)	C(CCN)(F)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CF3)(CCH)	C(CCN)(F)3	N(C[6a]C[6a]2)(CCC)	125.3210	0.000	1	125.3210	0.000	1	117.5150	28.406	4	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(NC[6a])(CF3)(CCN)	C(CCN)(F)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CF3)(CCN)	C(CCN)(F)3	N(C[6a]C[6a]2)(CCC)	114.4915	1.705	2	114.4915	2.906	2	117.5150	28.406	4	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	N(C[6a]C[6a,6a]C[6a])(CCC)	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	N(C[6a]C[6a,6a]C[6a])(CCC)	122.1270	0.000	1	122.1270	0.000	1	123.5784	6.555	100	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CH3)(CCC)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	122.5114	1.956	23	122.5114	3.828	23	123.5784	6.555	100	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CH3)(CCH)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	121.8762	2.414	33	121.8762	5.829	33	123.5784	6.555	100	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	N(C[6a]C[6a,6a]C[6a])(CCC)	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	N(C[6a]C[6a,6a]C[6a])(CCC)	125.3570	0.107	2	125.3570	0.012	2	123.5784	6.555	100	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CH3)(CCN)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	125.8354	0.694	32	125.8354	0.481	32	123.5784	6.555	100	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(CCO)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CH3)(CCO)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	127.7190	0.356	3	127.7190	0.127	3	123.5784	6.555	100	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(CCP)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CH3)(CCP)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	120.1280	0.000	1	120.1280	0.000	1	123.5784	6.555	100	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(CCS)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CH3)(CCS)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	122.0010	0.245	2	122.0010	0.060	2	123.5784	6.555	100	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(CHP)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CH3)(CHP)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	123.7683	0.813	3	123.7683	0.661	3	123.5784	6.555	100	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:	C(NN[5a])(CH3)(CCH)	C(CCN)(H)3	N(N[5a]C[5a]N[5a])(CCC)	C(NN[5a])(CH3)(CCH)	C(CCN)(H)3	N(N[5a]C[5a]N[5a])(CCC)	113.8180	0.000	1	113.8180	0.000	1	113.8180	0.000	1	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:	C(NN[6])(CH3)(CCO)	C(CCN)(H)3	N(N[6]C[6]2)(CCC)	C(NN[6])(CH3)(CCO)	C(CCN)(H)3	N(N[6]C[6]2)(CCC)	129.8970	0.000	1	129.8970	0.000	1	129.8970	0.000	1	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:N-3:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:	C(NC[5a])(CH3)(NCC)	C(CNN)(H)3	N(C[5a]N[5a]S[5a])(CCN)	C(NC[5a])(CH3)(NCC)	C(CNN)(H)3	N(C[5a]N[5a]S[5a])(CCN)	123.8300	0.000	1	123.8300	0.000	1	123.8300	0.000	1	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(NCC)	C(CNN)(H)3	N(C[6a]C[6a]2)(CCN)	C(NC[6a])(CH3)(NCC)	C(CNN)(H)3	N(C[6a]C[6a]2)(CCN)	126.7830	0.000	1	126.7830	0.000	1	122.9055	30.070	2	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	3:3:	N-2:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CH3)(NHH)	C(CNN)(H)3	N(C[6a]C[6a]2)(CCN)	C(NC[6a])(CH3)(NHH)	C(CNN)(H)3	N(C[6a]C[6a]2)(CCN)	119.0280	0.000	1	119.0280	0.000	1	122.9055	30.070	2	123.3143	9.629	109	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	4:3:	N-2:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(NC[6])(CH3)(CCH)	C(CCN)(H)3	N(C[6]C[6]2H)(CCC)	C(NC[6])(CH3)(CCH)	C(CCN)(H)3	N(C[6]C[6]2H)(CCC)	119.6318	0.534	6	119.6318	0.285	6	119.6318	0.285	6	120.4074	4.448	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:1:1:1:	4:3:	N-2:C-4:N-3:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(NC[6])(CH3)(NCC)	C(CNN)(H)3	N(C[6]C[6]O[6]H)(CCN)	C(NC[6])(CH3)(NCC)	C(CNN)(H)3	N(C[6]C[6]O[6]H)(CCN)	125.0610	0.000	1	125.0610	0.000	1	125.0610	0.000	1	120.4074	4.448	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:3:3:1:	3:3:	N-2:C-4:N-3:	C-3:N-3:N-3:Cl-1:	N[5a]-3:C-3:	C(NN[5a])(CClNN)(NHH)	C(CNN)(NOO)2(Cl)	N(N[5a]C[5a]N[5a])(CCN)	C(NN[5a])(CClNN)(NHH)	C(CNN)(NOO)2(Cl)	N(N[5a]C[5a]N[5a])(CCN)	111.3620	0.000	1	111.3620	0.000	1	111.3620	0.000	1	111.3620	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	3:4:3:1:	3:3:	N-2:C-4:C-3:	C-3:C-4:C-3:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCCH)(CCH)	C(CN[5]O)(CH3)(CCN)(H)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCCH)(CCH)	C(CN[5]O)(CH3)(CCN)(H)	N(C[6a]C[6a]2)(CCC)	116.4860	0.212	2	116.4860	0.045	2	116.4860	0.045	2	116.4860	0.045	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:3:1:1:	3:3:	N-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(CCH)	C(CC[6a]HN)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCHH)(CCH)	C(CC[6a]HN)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	121.5040	0.000	1	121.5040	0.000	1	121.5040	0.000	1	115.8598	22.042	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:3:1:1:	3:3:	N-2:C-4:C-3:	C-4:C-3:H-1:H-1:	N[5a]-3:C-3:	C(NN[5a])(CCHH)(COO)	C(CCHH)(CCN)(H)2	N(N[5a]C[5a]2)(CCC)	C(NN[5a])(CCHH)(COO)	C(CCHH)(CCN)(H)2	N(N[5a]C[5a]2)(CCC)	130.2320	0.000	1	130.2320	0.000	1	130.2320	0.000	1	115.8598	22.042	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:3:1:1:	3:3:	N-2:C-4:N-3:	C-4:C-3:H-1:H-1:	C[5]-3:C-3:	C(NC[5])(CCHH)(NCuH)	C(CH3)(CNN)(H)2	N(C[5]N[5]2)(CCN)	C(NC[5])(CCHH)(NCuH)	C(CH3)(CNN)(H)2	N(C[5]N[5]2)(CCN)	112.6730	0.622	4	112.6730	0.387	4	113.0132	0.869	5	115.8598	22.042	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:3:1:1:	3:3:	N-2:C-4:N-3:	C-4:C-3:H-1:H-1:	C[5]-3:C-3:	C(NC[5])(CCHH)(NNiH)	C(CH3)(CNN)(H)2	N(C[5]C[5,6a]N[5])(CCN)	C(NC[5])(CCHH)(NNiH)	C(CH3)(CNN)(H)2	N(C[5]C[5,6a]N[5])(CCN)	114.3740	0.000	1	114.3740	0.000	1	113.0132	0.869	5	115.8598	22.042	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:3:1:1:	3:3:	N-2:C-4:N-3:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:	C(NC[5a])(CCHH)(NPtH)	C(CH3)(CNN)(H)2	N(C[5a]C[5a,6a]N[5a])(CCN)	C(NC[5a])(CCHH)(NPtH)	C(CH3)(CNN)(H)2	N(C[5a]C[5a,6a]N[5a])(CCN)	114.1399	0.832	10	114.1399	0.692	10	114.1399	0.692	10	115.8598	22.042	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:3:1:1:	3:3:	N-2:C-4:N-3:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(NPtH)	C(CH3)(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	C(NC[6a])(CCHH)(NPtH)	C(CH3)(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	118.9800	0.000	1	118.9800	0.000	1	118.9800	0.000	1	115.8598	22.042	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:3:1:1:	3:3:	N-2:C-4:N-3:	Si-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CSiHH)(NCC)	C(SiC3)(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	C(NC[6a])(CSiHH)(NCC)	C(SiC3)(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	124.1550	0.000	1	124.1550	0.000	1	124.1550	0.000	1	115.8598	22.042	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:3:1:1:	6:3:	N-2:C-4:N-3:	C-4:C-3:H-1:H-1:	B[3x3,3x5,12x6]-6:C-3:	C(NB[3x3,3x5,12x6])(CCHH)(NPdC)	C(CH3)(CNN)(H)2	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Pd)(CCN)	C(NB[3x3,3x5,12x6])(CCHH)(NPdC)	C(CH3)(CNN)(H)2	N(B[3x3,3x5,12x6]B[3x3,3x5,12x6]2B[5x3,3x5,11x6]2Pd)(CCN)	119.3570	0.000	1	119.3570	0.000	1	119.3570	0.000	1	119.3570	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:4:4:3:	3:3:	N-2:C-4:C-3:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CC3)(CCH)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CC3)(CCH)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	116.5400	0.000	1	116.5400	0.000	1	116.5400	0.000	1	119.7831	28.323	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:4:4:3:	3:3:	N-2:C-4:N-3:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CC3)(NCH)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	C(NC[6a])(CC3)(NCH)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	122.8127	7.475	3	122.8127	55.877	3	120.3237	31.533	6	119.7831	28.323	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:4:4:3:	3:3:	N-2:C-4:N-3:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CC3)(NCH)	C(CH3)3(CNN)	N(C[6a]C[6a]N[6a])(CCN)	C(NC[6a])(CC3)(NCH)	C(CH3)3(CNN)	N(C[6a]C[6a]N[6a])(CCN)	116.6305	0.204	2	116.6305	0.042	2	120.3237	31.533	6	119.7831	28.323	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:4:4:3:	3:3:	N-2:C-4:N-3:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CC3)(NHH)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	C(NC[6a])(CC3)(NHH)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	120.2430	0.000	1	120.2430	0.000	1	120.3237	31.533	6	119.7831	28.323	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:3:	4:4:4:3:	4:3:	N-2:C-4:C-3:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(NC[6])(CC3)(CCH)	C(CH3)3(CCN)	N(C[6]C[6]2Co)(CCC)	C(NC[6])(CC3)(CCH)	C(CH3)3(CCN)	N(C[6]C[6]2Co)(CCC)	111.8500	0.000	1	111.8500	0.000	1	111.8500	0.000	1	111.8500	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:Cl-1:Cl-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCl2H)(CCHH)	C(CCN)(Cl)2(H)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCl2H)(CCHH)	C(CCN)(Cl)2(H)	N(C[6a]C[6a]2)(CCC)	115.8120	0.000	1	115.8120	0.000	1	115.8120	0.000	1	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:D-1:D-1:D-1:	N[6]-3:C-3:	C(NN[6])(CD3)2	C(CCN)(D)3	N(N[6]C[6]2)(CCC)	C(NN[6])(CD3)2	C(CCN)(D)3	N(N[6]C[6]2)(CCC)	119.3720	7.017	6	119.3720	49.243	6	119.3720	49.243	6	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(NC[6a])(CC3)(CF3)	C(CCN)(F)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CC3)(CF3)	C(CCN)(F)3	N(C[6a]C[6a]2)(CCC)	123.9050	0.000	1	123.9050	0.000	1	119.9935	30.600	2	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(NC[6a])(CCCH)(CF3)	C(CCN)(F)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCCH)(CF3)	C(CCN)(F)3	N(C[6a]C[6a]2)(CCC)	116.0820	0.000	1	116.0820	0.000	1	119.9935	30.600	2	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:F-1:F-1:F-1:	N[4]-3:C-3:	C(NN[4])(CF3)2	C(CCN)(F)3	N(N[4]C[4,5,6]C[4])(CCC)	C(NN[4])(CF3)2	C(CCN)(F)3	N(N[4]C[4,5,6]C[4])(CCC)	121.8285	8.640	4	121.8285	74.651	4	121.8285	74.651	4	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C[5a]-3:C-3:	C(NC[5a])(CC3)(CH3)	C(CCN)(H)3	N(C[5a]C[5a,6a]N[5a])(CCC)	C(NC[5a])(CC3)(CH3)	C(CCN)(H)3	N(C[5a]C[5a,6a]N[5a])(CCC)	125.3380	0.000	1	125.3380	0.000	1	125.3380	0.000	1	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CC3)(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CC3)(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	122.8000	0.000	1	122.8000	0.000	1	124.6246	8.385	22	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCCH)(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCCH)(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	125.3373	1.228	6	125.3373	1.509	6	124.6246	8.385	22	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCHH)(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	124.0105	3.438	13	124.0105	11.820	13	124.6246	8.385	22	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHN)(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCHN)(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	127.3905	0.339	2	127.3905	0.115	2	124.6246	8.385	22	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:	C(NN[5])(CCCH)(CH3)	C(CCN)(H)3	N(N[5]C[3x5,6]C[5])(CCC)	C(NN[5])(CCCH)(CH3)	C(CCN)(H)3	N(N[5]C[3x5,6]C[5])(CCC)	114.7320	0.000	1	114.7320	0.000	1	120.4844	38.308	7	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:	C(NN[5])(CH3)2	C(CCN)(H)3	N(N[5]C[5,6]C[5])(CCC)	C(NN[5])(CH3)2	C(CCN)(H)3	N(N[5]C[5,6]C[5])(CCC)	121.7135	7.315	2	121.7135	53.510	2	120.4844	38.308	7	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:	C(NN[5])(CH3)2	C(CCN)(H)3	N(N[5]C[5]2)(CCC)	C(NN[5])(CH3)2	C(CCN)(H)3	N(N[5]C[5]2)(CCC)	121.3080	6.770	4	121.3080	45.837	4	120.4844	38.308	7	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:	C(NN[5a])(CC3)(CH3)	C(CCN)(H)3	N(N[5a]C[5a]2)(CCC)	C(NN[5a])(CC3)(CH3)	C(CCN)(H)3	N(N[5a]C[5a]2)(CCC)	113.9750	0.000	1	113.9750	0.000	1	119.1706	35.029	13	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:	C(NN[5a])(CCCH)(CH3)	C(CCN)(H)3	N(N[5a]C[5a,6a]C[5a])(CCC)	C(NN[5a])(CCCH)(CH3)	C(CCN)(H)3	N(N[5a]C[5a,6a]C[5a])(CCC)	116.5220	0.000	1	116.5220	0.000	1	119.1706	35.029	13	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:	C(NN[5a])(CCCH)(CH3)	C(CCN)(H)3	N(N[5a]C[5a]2)(CCC)	C(NN[5a])(CCCH)(CH3)	C(CCN)(H)3	N(N[5a]C[5a]2)(CCC)	115.9915	0.911	2	115.9915	0.831	2	119.1706	35.029	13	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:	C(NN[5a])(CCHH)(CH3)	C(CCN)(H)3	N(N[5a]C[5a]2)(CCC)	C(NN[5a])(CCHH)(CH3)	C(CCN)(H)3	N(N[5a]C[5a]2)(CCC)	117.0130	0.000	1	117.0130	0.000	1	119.1706	35.029	13	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:	C(NN[5a])(CH3)2	C(CCN)(H)3	N(N[5a]C[5a,6a]C[5a])(CCC)	C(NN[5a])(CH3)2	C(CCN)(H)3	N(N[5a]C[5a,6a]C[5a])(CCC)	121.4305	8.039	2	121.4305	64.627	2	119.1706	35.029	13	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:	C(NN[5a])(CH3)2	C(CCN)(H)3	N(N[5a]C[5a]N[5a])(CCC)	C(NN[5a])(CH3)2	C(CCN)(H)3	N(N[5a]C[5a]N[5a])(CCC)	121.1440	7.245	6	121.1440	52.486	6	119.1706	35.029	13	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:	C(NN[6])(CH3)2	C(CCN)(H)3	N(N[6]C[6]2)(CCC)	C(NN[6])(CH3)2	C(CCN)(H)3	N(N[6]C[6]2)(CCC)	116.8330	4.964	4	116.8330	24.639	4	116.8330	24.639	4	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	3:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	N[6a]-3:C-3:	C(NN[6a])(CH3)2	C(CCN)(H)3	N(N[6a]C[6a]2)(CCC)	C(NN[6a])(CH3)2	C(CCN)(H)3	N(N[6a]C[6a]2)(CCC)	120.9450	8.416	2	120.9450	70.829	2	120.9450	70.829	2	121.4235	31.655	62	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:1:1:1:	4:3:	N-2:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(NC[6])(CCHH)(CH3)	C(CCN)(H)3	N(C[6]C[6]2H)(CCC)	C(NC[6])(CCHH)(CH3)	C(CCN)(H)3	N(C[6]C[6]2H)(CCC)	126.8570	0.000	1	126.8570	0.000	1	126.8570	0.000	1	126.8570	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:3:1:1:	3:3:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(CC3)	C(CCN)2(H)2	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCHH)(CC3)	C(CCN)2(H)2	N(C[6a]C[6a]2)(CCC)	120.0465	3.432	2	120.0465	11.776	2	120.7625	6.757	12	121.2953	6.665	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:3:1:1:	3:3:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(CH3)	C(CCN)(CNO)(H)2	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCHH)(CH3)	C(CCN)(CNO)(H)2	N(C[6a]C[6a]2)(CCC)	122.8675	0.275	2	122.8675	0.076	2	120.7625	6.757	12	121.2953	6.665	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:3:1:1:	3:3:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(CH3)	C(CCN)2(H)2	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCHH)(CH3)	C(CCN)2(H)2	N(C[6a]C[6a]2)(CCC)	119.3598	1.924	6	119.3598	3.703	6	120.7625	6.757	12	121.2953	6.665	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:3:1:1:	3:3:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(CH3)	C(CC[6a]N)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCHH)(CH3)	C(CC[6a]N)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	121.7970	0.000	1	121.7970	0.000	1	120.7625	6.757	12	121.2953	6.665	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:3:1:1:	3:3:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCl2H)(CCHH)	C(CCN)(CNO)(H)2	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCl2H)(CCHH)	C(CCN)(CNO)(H)2	N(C[6a]C[6a]2)(CCC)	125.3660	0.000	1	125.3660	0.000	1	120.7625	6.757	12	121.2953	6.665	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:3:1:1:	3:3:	N-2:C-4:C-4:	C-3:C-3:H-1:H-1:	N[5a]-3:C-3:	C(NN[5a])(CCHH)(CH3)	C(CCN)(CNS)(H)2	N(N[5a]C[5a]2)(CCC)	C(NN[5a])(CCHH)(CH3)	C(CCN)(CNS)(H)2	N(N[5a]C[5a]2)(CCC)	124.3700	0.000	1	124.3700	0.000	1	124.3700	0.000	1	121.2953	6.665	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:3:1:1:	3:3:	N-2:C-4:C-4:	P-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CHHP)(CC3)	C(PClC)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CHHP)(CC3)	C(PClC)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	122.9545	0.787	2	122.9545	0.619	2	122.9545	0.619	2	121.2953	6.665	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	3:3:3:1:	3:3:	N-2:C-4:C-4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCCH)(CF3)	C(CC[6a]N)(CCN)(COO)(H)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCCH)(CF3)	C(CC[6a]N)(CCN)(COO)(H)	N(C[6a]C[6a]2)(CCC)	129.5230	0.000	1	129.5230	0.000	1	129.5230	0.000	1	129.5230	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:3:1:1:	3:3:	N-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:	C(NC[5a])(CCHH)(CHHS)	C(CCHN)(CCN)(H)2	N(C[5a]C[5a]N[5a])(CCC)	C(NC[5a])(CCHH)(CHHS)	C(CCHN)(CCN)(H)2	N(C[5a]C[5a]N[5a])(CCC)	129.4280	0.000	1	129.4280	0.000	1	129.4280	0.000	1	118.2739	24.423	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:3:1:1:	3:3:	N-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(CH3)	C(CCCO)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCHH)(CH3)	C(CCCO)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	118.2892	1.226	4	118.2892	1.504	4	118.2892	1.504	4	118.2739	24.423	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:3:1:1:	3:3:	N-2:C-4:C-4:	C-4:C-3:H-1:H-1:	N[5]-3:C-3:	C(NN[5])(CCCH)(CCHH)	C(CH3)(CCN)(H)2	N(N[5]C[3x5,6]C[5])(CCC)	C(NN[5])(CCCH)(CCHH)	C(CH3)(CCN)(H)2	N(N[5]C[3x5,6]C[5])(CCC)	114.6625	0.100	2	114.6625	0.010	2	114.6625	0.010	2	118.2739	24.423	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:3:1:1:	3:3:	N-2:C-4:C-4:	S-4:C-3:H-1:H-1:	C[5a]-3:C-3:	C(NC[5a])(CCHH)(CHHS)	C(SC[6a]OO)(CCN)(H)2	N(C[5a]C[5a]N[5a])(CCC)	C(NC[5a])(CCHH)(CHHS)	C(SC[6a]OO)(CCN)(H)2	N(C[5a]C[5a]N[5a])(CCC)	114.2810	0.000	1	114.2810	0.000	1	114.2810	0.000	1	118.2739	24.423	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:3:1:1:	4:3:	N-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(NC[6])(CCHH)(CH3)	C(CCCO)(CCN)(H)2	N(C[6]C[6]2H)(CCC)	C(NC[6])(CCHH)(CH3)	C(CCCO)(CCN)(H)2	N(C[6]C[6]2H)(CCC)	116.6990	0.000	1	116.6990	0.000	1	116.6990	0.000	1	116.6990	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:3:3:1:	3:3:	N-2:C-4:C-4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCCH)(CH3)	C(CCCH)(CCN)2(H)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCCH)(CH3)	C(CCCH)(CCN)2(H)	N(C[6a]C[6a]2)(CCC)	119.3657	0.614	4	119.3657	0.377	4	117.4493	9.061	6	119.4113	14.437	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:3:3:1:	3:3:	N-2:C-4:C-4:	C-4:C-3:C-3:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCCH)(CH3)	C(CC[6a]CO)(CCN)2(H)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCCH)(CH3)	C(CC[6a]CO)(CCN)2(H)	N(C[6a]C[6a]2)(CCC)	113.6165	0.322	2	113.6165	0.104	2	117.4493	9.061	6	119.4113	14.437	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:3:3:1:	3:3:	N-2:C-4:C-4:	C-4:C-3:C-3:H-1:	N[5a]-3:C-3:	C(NN[5a])(CCCH)(CH3)	C(CCHH)(CCN)(CNO)(H)	N(N[5a]C[5a]2)(CCC)	C(NN[5a])(CCCH)(CH3)	C(CCHH)(CCN)(CNO)(H)	N(N[5a]C[5a]2)(CCC)	122.9965	0.457	2	122.9965	0.209	2	123.3353	0.449	3	119.4113	14.437	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:3:3:1:	3:3:	N-2:C-4:C-4:	C-4:C-3:C-3:H-1:	N[5a]-3:C-3:	C(NN[5a])(CCCH)(CH3)	C(CH3)(CCN)(CNO)(H)	N(N[5a]C[5a,6a]C[5a])(CCC)	C(NN[5a])(CCCH)(CH3)	C(CH3)(CCN)(CNO)(H)	N(N[5a]C[5a,6a]C[5a])(CCC)	124.0130	0.000	1	124.0130	0.000	1	123.3353	0.449	3	119.4113	14.437	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:3:3:2:	3:3:	N-2:C-4:C-4:	C-4:C-3:C-3:C-2:	C[6a]-3:C-3:	C(NC[6a])(CC3)(CF3)	C(CC[5a]HH)(CCN)(COO)(CN)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CC3)(CF3)	C(CC[5a]HH)(CCN)(COO)(CN)	N(C[6a]C[6a]2)(CCC)	118.5110	0.000	1	118.5110	0.000	1	118.5110	0.000	1	118.5110	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:3:1:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-3:H-1:	N[5]-3:C-3:	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HH)(CH3)(CCN)(H)	N(N[5]C[3x5,6]C[5])(CCC)	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HH)(CH3)(CCN)(H)	N(N[5]C[3x5,6]C[5])(CCC)	128.7220	0.000	1	128.7220	0.000	1	124.8648	30.095	5	122.3354	38.753	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:3:1:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-3:H-1:	N[5]-3:C-3:	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(CCN)(H)	N(N[5]C[3x5,6]C[5])(CCC)	C(NN[5])(CCCH)(CCHH)	C(CC[6a]HO)(CH3)(CCN)(H)	N(N[5]C[3x5,6]C[5])(CCC)	126.9470	0.000	1	126.9470	0.000	1	124.8648	30.095	5	122.3354	38.753	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:3:1:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-3:H-1:	N[5]-3:C-3:	C(NN[5])(CCCH)(CH3)	C(CC[6a]HH)(CCHH)(CCN)(H)	N(N[5]C[3x5,6]C[5])(CCC)	C(NN[5])(CCCH)(CH3)	C(CC[6a]HH)(CCHH)(CCN)(H)	N(N[5]C[3x5,6]C[5])(CCC)	127.4320	0.000	1	127.4320	0.000	1	124.8648	30.095	5	122.3354	38.753	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:3:1:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-3:H-1:	N[5]-3:C-3:	C(NN[5])(CCCH)2	C(CCCH)(CH3)(CCN)(H)	N(N[5]C[5]2)(CCC)	C(NN[5])(CCCH)2	C(CCCH)(CH3)(CCN)(H)	N(N[5]C[5]2)(CCC)	115.2080	0.000	1	115.2080	0.000	1	124.8648	30.095	5	122.3354	38.753	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:3:1:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-3:H-1:	N[5]-3:C-3:	C(NN[5])(CCCH)2	C(CH3)2(CCN)(H)	N(N[5]C[5]2)(CCC)	C(NN[5])(CCCH)2	C(CH3)2(CCN)(H)	N(N[5]C[5]2)(CCC)	126.0150	0.000	1	126.0150	0.000	1	124.8648	30.095	5	122.3354	38.753	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:3:1:	3:3:	N-2:C-4:C-4:	N-4:C-4:C-3:H-1:	C[6a]-3:C-3:	C(NC[6a])(CCHN)(CH3)	C(NC[6a]HH)(CH3)(CCN)(H)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCHN)(CH3)	C(NC[6a]HH)(CH3)(CCN)(H)	N(C[6a]C[6a]2)(CCC)	116.0120	0.419	2	116.0120	0.175	2	116.0120	0.175	2	122.3354	38.753	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:3:3:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-3:C-3:	N[5a]-3:C-3:	C(NN[5a])(CC3)(CH3)	C(CCHH)2(CCN)(CNO)	N(N[5a]C[5a]2)(CCC)	C(NN[5a])(CC3)(CH3)	C(CCHH)2(CCN)(CNO)	N(N[5a]C[5a]2)(CCC)	125.4750	0.000	1	125.4750	0.000	1	125.4750	0.000	1	125.4750	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:4:3:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-4:C-3:	C[5a]-3:C-3:	C(NC[5a])(CC3)(CH3)	C(CH3)3(CCN)	N(C[5a]C[5a,6a]N[5a])(CCC)	C(NC[5a])(CC3)(CH3)	C(CH3)3(CCN)	N(C[5a]C[5a,6a]N[5a])(CCC)	117.7540	0.000	1	117.7540	0.000	1	117.7540	0.000	1	120.8179	33.725	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:4:3:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CC3)(CH3)	C(CCHN)(CH3)2(CCN)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CC3)(CH3)	C(CCHN)(CH3)2(CCN)	N(C[6a]C[6a]2)(CCC)	119.5680	0.000	1	119.5680	0.000	1	121.3285	38.279	6	120.8179	33.725	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:4:3:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CCHH)(CC3)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CCHH)(CC3)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	122.8680	9.853	2	122.8680	97.078	2	121.3285	38.279	6	120.8179	33.725	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:4:3:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CHHP)(CC3)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CHHP)(CC3)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	117.2055	2.119	2	117.2055	4.491	2	121.3285	38.279	6	120.8179	33.725	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	2:4:4:	4:4:4:3:	3:3:	N-2:C-4:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a])(CNiCH)(CC3)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	C(NC[6a])(CNiCH)(CC3)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	128.2560	0.000	1	128.2560	0.000	1	121.3285	38.279	6	120.8179	33.725	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C-3:N-2:C-4:	C-3:Cl-1:F-1:F-1:	C[6a]-3:C-3:	C(CC[5]H)(NC[6a])(CClFF)	C(CCN)(Cl)(F)2	N(C[6a]C[6a]2)(CCC)	C(CC[5]H)(NC[6a])(CClFF)	C(CCN)(Cl)(F)2	N(C[6a]C[6a]2)(CCC)	122.0060	0.000	1	122.0060	0.000	1	122.0060	0.000	1	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]N)(NC[6a])(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(CC[6a]N)(NC[6a])(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	117.7330	0.000	1	117.7330	0.000	1	123.3977	24.507	3	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]O)(NC[6a])(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(CC[6a]O)(NC[6a])(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	126.8940	0.000	1	126.8940	0.000	1	123.3977	24.507	3	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(CN[5]C)(NC[6a])(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(CN[5]C)(NC[6a])(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	125.5660	0.000	1	125.5660	0.000	1	123.3977	24.507	3	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[5]-3:N-2:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(C[5]C[5]2)(NC[6a])(CF3)	C(CC[5]N)(F)3	N(C[6a]C[6a]2)(CC[5]C)	C(C[5]C[5]2)(NC[6a])(CF3)	C(CC[5]N)(F)3	N(C[6a]C[6a]2)(CC[5]C)	112.9350	0.000	1	112.9350	0.000	1	112.9350	0.000	1	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[5]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[5]C[5]P[5])(NC[6a])(CH3)	C(CC[5]N)(H)3	N(C[6a]C[6a]2)(CC[5]C)	C(C[5]C[5]P[5])(NC[6a])(CH3)	C(CC[5]N)(H)3	N(C[6a]C[6a]2)(CC[5]C)	122.5610	0.800	4	122.5610	0.639	4	122.5610	0.639	4	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[5a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C(CC[5a]N)(H)3	N(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]C[5a]N[5a])(NC[6a])(CH3)	C(CC[5a]N)(H)3	N(C[6a]C[6a]2)(CC[5a]C)	124.2715	0.404	13	124.2715	0.163	13	124.3706	0.288	14	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[5a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	C(CC[5a]N)(H)3	N(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]C[5a]S[5a])(NC[6a])(CH3)	C(CC[5a]N)(H)3	N(C[6a]C[6a]2)(CC[5a]C)	125.6600	0.000	1	125.6600	0.000	1	124.3706	0.288	14	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[6]C[6,6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	N(C[6a]C[6a]2)(CC[6]C)	C(C[6]C[6,6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	N(C[6a]C[6a]2)(CC[6]C)	125.2690	0.000	1	125.2690	0.000	1	126.8041	4.106	10	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[6]C[6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	N(C[6a]C[6a]2)(CC[6]C)	C(C[6]C[6]N[6])(NC[6a])(CH3)	C(CC[6]N)(H)3	N(C[6a]C[6a]2)(CC[6]C)	126.9747	2.072	9	126.9747	4.292	9	126.8041	4.106	10	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(NC[6a])(CF3)	C(CC[6a]N)(F)3	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]N[6a])(NC[6a])(CF3)	C(CC[6a]N)(F)3	N(C[6a]C[6a]2)(CC[6a]C)	114.7460	0.000	1	114.7460	0.000	1	114.7460	0.000	1	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:F-1:F-1:F-1:	N[6]-3:C-3:	C(C[6a]C[6a]2)(NN[6])(CF3)	C(CC[6a]N)(F)3	N(N[6]C[6]2)(CC[6a]C)	C(C[6a]C[6a]2)(NN[6])(CF3)	C(CC[6a]N)(F)3	N(N[6]C[6]2)(CC[6a]C)	112.8920	0.000	1	112.8920	0.000	1	112.8920	0.000	1	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a,6a]C[6a])(NC[6a])(CH3)	C(CC[6a]N)(H)3	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(NC[6a])(CH3)	C(CC[6a]N)(H)3	N(C[6a]C[6a]2)(CC[6a]C)	125.3810	0.000	1	125.3810	0.000	1	125.3189	1.745	76	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CH3)	C(CC[6a]N)(H)3	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CH3)	C(CC[6a]N)(H)3	N(C[6a]C[6a]2)(CC[6a]C)	124.2070	1.741	22	124.2070	3.032	22	125.3189	1.745	76	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(NC[6a])(CH3)	C(CC[6a]N)(H)3	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]N[6a])(NC[6a])(CH3)	C(CC[6a]N)(H)3	N(C[6a]C[6a]2)(CC[6a]C)	125.7793	0.744	53	125.7793	0.554	53	125.3189	1.745	76	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:	C(C[6a]C[6a]2)(NN[5])(CH3)	C(CC[6a]N)(H)3	N(N[5]C[5,6]C[5])(CC[6a]C)	C(C[6a]C[6a]2)(NN[5])(CH3)	C(CC[6a]N)(H)3	N(N[5]C[5,6]C[5])(CC[6a]C)	126.7320	0.000	1	126.7320	0.000	1	126.2210	1.178	4	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:	C(C[6a]C[6a]2)(NN[5])(CH3)	C(CC[6a]N)(H)3	N(N[5]C[5]2)(CC[6a]C)	C(C[6a]C[6a]2)(NN[5])(CH3)	C(CC[6a]N)(H)3	N(N[5]C[5]2)(CC[6a]C)	125.6370	1.469	2	125.6370	2.159	2	126.2210	1.178	4	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[5]-3:C-3:	C(C[6a]C[6a]N[6a])(NN[5])(CH3)	C(CC[6a]N)(H)3	N(N[5]C[5,6]C[5])(CC[6a]C)	C(C[6a]C[6a]N[6a])(NN[5])(CH3)	C(CC[6a]N)(H)3	N(N[5]C[5,6]C[5])(CC[6a]C)	126.8780	0.000	1	126.8780	0.000	1	126.2210	1.178	4	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[6]-3:C-3:	C(C[6a]C[6a]2)(NN[6])(CH3)	C(CC[6a]N)(H)3	N(N[6]C[6]2)(CC[6a]C)	C(C[6a]C[6a]2)(NN[6])(CH3)	C(CC[6a]N)(H)3	N(N[6]C[6]2)(CC[6a]C)	124.0060	0.000	1	124.0060	0.000	1	124.0060	0.000	1	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[6a]-3:C-3:	C(C[6a]C[6a]2)(NN[6a])(CH3)	C(CC[6a]N)(H)3	N(N[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NN[6a])(CH3)	C(CC[6a]N)(H)3	N(N[6a]C[6a]2)(CC[6a]C)	125.6687	0.628	3	125.6687	0.394	3	126.2147	1.455	4	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	N[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(NN[6a])(CH3)	C(CC[6a]N)(H)3	N(N[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]N[6a])(NN[6a])(CH3)	C(CC[6a]N)(H)3	N(N[6a]C[6a]2)(CC[6a]C)	127.8530	0.000	1	127.8530	0.000	1	126.2147	1.455	4	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	N-3:N-2:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(NC[6a]2)(NC[6a])(CF3)	C(CNN)(F)3	N(C[6a]C[6a]2)(CCN)	C(NC[6a]2)(NC[6a])(CF3)	C(CNN)(F)3	N(C[6a]C[6a]2)(CCN)	112.0960	0.000	1	112.0960	0.000	1	112.0960	0.000	1	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	N-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[5]-3:C-3:	C(NC[6a]H)(NC[5])(CH3)	C(CNN)(H)3	N(C[5]N[5]2)(CCN)	C(NC[6a]H)(NC[5])(CH3)	C(CNN)(H)3	N(C[5]N[5]2)(CCN)	125.4820	0.000	1	125.4820	0.000	1	125.4820	0.000	1	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	N-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a]2)(NC[6a])(CH3)	C(CNN)(H)3	N(C[6a]C[6a]2)(CCN)	C(NC[6a]2)(NC[6a])(CH3)	C(CNN)(H)3	N(C[6a]C[6a]2)(CCN)	124.8040	0.000	1	124.8040	0.000	1	124.9080	3.491	6	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	N-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a]C)(NC[6a])(CH3)	C(CNN)(H)3	N(C[6a]C[6a]2)(CCN)	C(NC[6a]C)(NC[6a])(CH3)	C(CNN)(H)3	N(C[6a]C[6a]2)(CCN)	126.2320	0.000	1	126.2320	0.000	1	124.9080	3.491	6	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	N-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a]H)(NC[6a])(CH3)	C(CNN)(H)3	N(C[6a]C[6a]2)(CCN)	C(NC[6a]H)(NC[6a])(CH3)	C(CNN)(H)3	N(C[6a]C[6a]2)(CCN)	124.6030	2.260	4	124.6030	5.106	4	124.9080	3.491	6	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	N[3]-3:N-2:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(N[3]C[3]2)(NC[6a])(CF3)	C(CN[3]N)(F)3	N(C[6a]C[6a]2)(CN[3]C)	C(N[3]C[3]2)(NC[6a])(CF3)	C(CN[3]N)(F)3	N(C[6a]C[6a]2)(CN[3]C)	115.8680	0.126	2	115.8680	0.016	2	115.8680	0.016	2	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	N[5]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(N[5]C[5]2)(NC[6a])(CH3)	C(CN[5]N)(H)3	N(C[6a]C[6a]2)(CN[5]C)	C(N[5]C[5]2)(NC[6a])(CH3)	C(CN[5]N)(H)3	N(C[6a]C[6a]2)(CN[5]C)	128.8225	1.272	12	128.8225	1.619	12	128.8225	1.619	12	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	N[5a]-3:N-2:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	C(CN[5a]N)(F)3	N(C[6a]C[6a]2)(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CF3)	C(CN[5a]N)(F)3	N(C[6a]C[6a]2)(CN[5a]C)	113.7110	0.000	1	113.7110	0.000	1	113.7110	0.000	1	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	N[5a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]N[5a])(NC[6a])(CH3)	C(CN[5a]N)(H)3	N(C[6a]C[6a]2)(CN[5a]C)	C(N[5a]C[5a,6a]N[5a])(NC[6a])(CH3)	C(CN[5a]N)(H)3	N(C[6a]C[6a]2)(CN[5a]C)	128.2720	0.000	1	128.2720	0.000	1	128.2720	0.000	1	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	3:3:	N[6,6]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(N[6,6]Ga[6,6]2)(NC[6a])(CH3)	C(CN[6,6]N)(H)3	N(C[6a]C[6a]2)(CN[6,6]C)	C(N[6,6]Ga[6,6]2)(NC[6a])(CH3)	C(CN[6,6]N)(H)3	N(C[6a]C[6a]2)(CN[6,6]C)	122.4700	0.000	1	122.4700	0.000	1	122.4700	0.000	1	124.9608	9.829	145	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	4:3:	C[6]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(C[6]C[6]N[6])(NC[6])(CH3)	C(CC[6]N)(H)3	N(C[6]C[6]2Fe)(CC[6]C)	C(C[6]C[6]N[6])(NC[6])(CH3)	C(CC[6]N)(H)3	N(C[6]C[6]2Fe)(CC[6]C)	115.1260	0.000	1	115.1260	0.000	1	115.1260	0.000	1	123.2337	14.605	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	4:3:	C[6a]-3:N-2:C-4:	C-3:F-1:F-1:F-1:	C[5]-4:C-3:	C(C[6a]C[6a]2)(NC[5])(CF3)	C(CC[6a]N)(F)3	N(C[5]C[5]2Fe)(CC[6a]C)	C(C[6a]C[6a]2)(NC[5])(CF3)	C(CC[6a]N)(F)3	N(C[5]C[5]2Fe)(CC[6a]C)	114.7550	0.000	1	114.7550	0.000	1	114.7550	0.000	1	123.2337	14.605	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	4:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[5]-4:C-3:	C(C[6a]C[6a]2)(NC[5])(CH3)	C(CC[6a]N)(H)3	N(C[5]C[5]2H)(CC[6a]C)	C(C[6a]C[6a]2)(NC[5])(CH3)	C(CC[6a]N)(H)3	N(C[5]C[5]2H)(CC[6a]C)	116.2740	0.000	1	116.2740	0.000	1	116.2740	0.000	1	123.2337	14.605	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	4:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(C[6a]C[6a]2)(NC[6])(CH3)	C(CC[6a]N)(H)3	N(C[6]C[6]2H)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6])(CH3)	C(CC[6a]N)(H)3	N(C[6]C[6]2H)(CC[6a]C)	124.2632	0.775	14	124.2632	0.601	14	124.5181	1.533	15	123.2337	14.605	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	4:3:	C[6a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(C[6a]C[6a]N[6a])(NC[6])(CH3)	C(CC[6a]N)(H)3	N(C[6]C[6]2H)(CC[6a]C)	C(C[6a]C[6a]N[6a])(NC[6])(CH3)	C(CC[6a]N)(H)3	N(C[6]C[6]2H)(CC[6a]C)	128.0870	0.000	1	128.0870	0.000	1	124.5181	1.533	15	123.2337	14.605	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	4:3:	N-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(NC[6]Ge)(NC[6])(CH3)	C(CNN)(H)3	N(C[6]C[6]2H)(CCN)	C(NC[6]Ge)(NC[6])(CH3)	C(CNN)(H)3	N(C[6]C[6]2H)(CCN)	123.7695	0.613	2	123.7695	0.376	2	122.5255	12.150	4	123.2337	14.605	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	4:3:	N-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(NC[6]P)(NC[6])(CH3)	C(CNN)(H)3	N(C[6]C[6]2H)(CCN)	C(NC[6]P)(NC[6])(CH3)	C(CNN)(H)3	N(C[6]C[6]2H)(CCN)	125.1470	0.000	1	125.1470	0.000	1	122.5255	12.150	4	123.2337	14.605	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	4:3:	N-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(NC[6a]H)(NC[6])(CH3)	C(CNN)(H)3	N(C[6]C[6]2Mo)(CCN)	C(NC[6a]H)(NC[6])(CH3)	C(CNN)(H)3	N(C[6]C[6]2Mo)(CCN)	117.4160	0.000	1	117.4160	0.000	1	122.5255	12.150	4	123.2337	14.605	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:1:1:1:	4:3:	N[5a]-3:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:	C(N[5a]C[5a]2)(NC[6])(CH3)	C(CN[5a]N)(H)3	N(C[6]C[6]2H)(CN[5a]C)	C(N[5a]C[5a]2)(NC[6])(CH3)	C(CN[5a]N)(H)3	N(C[6]C[6]2H)(CN[5a]C)	130.3460	0.000	1	130.3460	0.000	1	130.3460	0.000	1	123.2337	14.605	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:2:1:1:	3:3:	N[5a]-3:N-2:C-4:	C-3:O-2:H-1:H-1:	C[6a]-3:C-3:	C(N[5a]C[5a]2)(NC[6a])(CHHO)	C(CN[5a]N)(OC)(H)2	N(C[6a]C[6a]2)(CN[5a]C)	C(N[5a]C[5a]2)(NC[6a])(CHHO)	C(CN[5a]N)(OC)(H)2	N(C[6a]C[6a]2)(CN[5a]C)	127.0450	0.000	1	127.0450	0.000	1	127.0450	0.000	1	127.0450	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:1:1:	3:3:	C[5a]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	C(CC[5a]C)(CC[5a]N)(H)2	N(C[6a]C[6a]2)(CC[5a]C)	C(C[5a]C[5a]O[5a])(NC[6a])(CCHH)	C(CC[5a]C)(CC[5a]N)(H)2	N(C[6a]C[6a]2)(CC[5a]C)	121.8190	0.000	1	121.8190	0.000	1	121.8190	0.000	1	120.9779	1.191	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]C)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]C)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	121.3290	0.000	1	121.3290	0.000	1	120.8884	1.124	30	120.9779	1.191	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CCN)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CCN)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	120.4317	1.107	3	120.4317	1.225	3	120.8884	1.124	30	120.9779	1.191	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CNO)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CNO)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	121.2583	0.550	9	121.2583	0.302	9	120.8884	1.124	30	120.9779	1.191	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CNS)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CNS)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	120.5020	0.223	4	120.5020	0.050	4	120.8884	1.124	30	120.9779	1.191	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)2(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)2(H)2	N(C[6a]C[6a]2)(CC[6a]C)	120.1779	0.739	10	120.1779	0.547	10	120.8884	1.124	30	120.9779	1.191	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	C(CC[6a]C)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	C(CC[6a]C)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	123.3820	0.959	2	123.3820	0.919	2	120.8884	1.124	30	120.9779	1.191	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	C(CC[6a]N)(CCN)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	C(CC[6a]N)(CCN)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	122.1530	0.000	1	122.1530	0.000	1	120.8884	1.124	30	120.9779	1.191	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:1:1:	3:3:	N[6]-3:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(N[6]C[6]2)(NC[6a])(CCHH)	C(CN[6]N)(CN[6]O)(H)2	N(C[6a]C[6a]2)(CN[6]C)	C(N[6]C[6]2)(NC[6a])(CCHH)	C(CN[6]N)(CN[6]O)(H)2	N(C[6a]C[6a]2)(CN[6]C)	122.8200	0.000	1	122.8200	0.000	1	122.8200	0.000	1	120.9779	1.191	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:2:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:S-2:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHS)	C(CC[6a]N)(COO)(SC)(H)	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHS)	C(CC[6a]N)(COO)(SC)(H)	N(C[6a]C[6a]2)(CC[6a]C)	122.3025	0.650	2	122.3025	0.422	2	122.3025	0.422	2	122.3025	0.422	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:3:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CC[6a]C)(CC[6a]N)(CCO)(H)	N(C[6a]C[6a]2)(CC[6a]C)	121.2205	0.385	2	121.2205	0.149	2	121.8122	0.541	4	122.0036	0.589	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:3:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:C-3:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	N(C[6a]C[5,6a]C[6a])(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CC[6a]C[5])(CC[6a]N)(COO)(H)	N(C[6a]C[5,6a]C[6a])(CC[6a]C)	122.4040	0.274	2	122.4040	0.075	2	121.8122	0.541	4	122.0036	0.589	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:3:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:N-3:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHN)	C(CC[6a]N)(CNO)(NCC)(H)	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHN)	C(CC[6a]N)(CNO)(NCC)(H)	N(C[6a]C[6a]2)(CC[6a]C)	122.7690	0.000	1	122.7690	0.000	1	122.7690	0.000	1	122.0036	0.589	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:4:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:C-4:Cl-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CClCC)	C(CC[6a]N)2(CH3)(Cl)	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CClCC)	C(CC[6a]N)2(CH3)(Cl)	N(C[6a]C[6a]2)(CC[6a]C)	119.1390	0.996	2	119.1390	0.991	2	119.1390	0.991	2	120.7727	8.502	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:3:4:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-3:C-4:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CC[6a]C)(CC[6a]N)(CH3)(H)	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCCH)	C(CC[6a]C)(CC[6a]N)(CH3)(H)	N(C[6a]C[6a]2)(CC[6a]C)	124.0400	0.000	1	124.0400	0.000	1	124.0400	0.000	1	120.7727	8.502	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:4:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CCHH)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CCHH)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	123.9753	0.259	3	123.9753	0.067	3	123.6358	0.506	4	123.6358	0.506	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:4:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-4:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CHHN)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]N)(CHHN)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	122.6170	0.000	1	122.6170	0.000	1	123.6358	0.506	4	123.6358	0.506	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:4:4:4:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-4:C-4:C-4:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(NC[6a])(CC3)	C(CC[6a]N)(CH3)3	N(C[6a]C[6a,6a]C[6a])(CC[6a]C)	C(C[6a]C[6a]N[6a])(NC[6a])(CC3)	C(CC[6a]N)(CH3)3	N(C[6a]C[6a,6a]C[6a])(CC[6a]C)	119.7230	0.000	1	119.7230	0.000	1	118.7738	1.173	4	119.9871	3.559	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:4:4:4:	3:3:	C[6a]-3:N-2:C-4:	C-3:C-4:C-4:C-4:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(NC[6a])(CC3)	C(CC[6a]N)(CH3)3	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]N[6a])(NC[6a])(CC3)	C(CC[6a]N)(CH3)3	N(C[6a]C[6a]2)(CC[6a]C)	118.4573	1.077	3	118.4573	1.159	3	118.7738	1.173	4	119.9871	3.559	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:4:4:4:	3:3:	N[5]-3:N-2:C-4:	C-3:C-4:C-4:C-4:	C[6a]-3:C-3:	C(N[5]C[5]2)(NC[6a])(CC3)	C(CN[5]N)(CH3)3	N(C[6a]C[6a]2)(CN[5]C)	C(N[5]C[5]2)(NC[6a])(CC3)	C(CN[5]N)(CH3)3	N(C[6a]C[6a]2)(CN[5]C)	120.4990	0.000	1	120.4990	0.000	1	120.4990	0.000	1	119.9871	3.559	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:4:4:4:	3:3:	N[5a]-3:N-2:C-4:	C-3:C-4:C-4:C-4:	C[6a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	C(CN[5a]N)(CH3)3	N(C[6a]C[6a]2)(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(NC[6a])(CC3)	C(CN[5a]N)(CH3)3	N(C[6a]C[6a]2)(CN[5a]C)	121.0950	0.000	1	121.0950	0.000	1	121.0950	0.000	1	119.9871	3.559	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	3:4:4:4:	3:3:	N[6]-3:N-2:C-4:	C-3:C-4:C-4:C-4:	C[6a]-3:C-3:	C(N[6]C[6]2)(NC[6a])(CC3)	C(CN[6]N)(CH3)3	N(C[6a]C[6a]2)(CN[6]C)	C(N[6]C[6]2)(NC[6a])(CC3)	C(CN[6]N)(CH3)3	N(C[6a]C[6a]2)(CN[6]C)	123.2210	0.000	1	123.2210	0.000	1	123.2210	0.000	1	119.9871	3.559	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:3:1:1:	3:3:	C-3:N-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]N)(NC[6a])(CCHH)	C(CH3)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	C(CC[6a]N)(NC[6a])(CCHH)	C(CH3)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	118.4630	0.000	1	118.4630	0.000	1	118.4630	0.000	1	122.3407	4.200	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-4:C-3:H-1:H-1:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(NC[5a])(CCHH)	C(CC[6a]HN)(CC[6a]N)(H)2	N(C[5a]C[5a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[5a])(CCHH)	C(CC[6a]HN)(CC[6a]N)(H)2	N(C[5a]C[5a]2)(CC[6a]C)	123.5845	1.114	2	123.5845	1.240	2	123.5845	1.240	2	122.3407	4.200	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[5a]HN)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[5a]HN)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	122.3570	0.000	1	122.3570	0.000	1	121.8581	1.519	14	122.3407	4.200	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]CN)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]CN)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	122.9013	1.201	3	122.9013	1.441	3	121.8581	1.519	14	122.3407	4.200	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]HN)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]HN)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	121.2321	1.136	7	121.2321	1.291	7	121.8581	1.519	14	122.3407	4.200	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]HS)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(NC[6a])(CCHH)	C(CC[6a]HS)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	121.4425	0.012	2	121.4425	0.000	2	121.8581	1.519	14	122.3407	4.200	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:3:1:1:	3:3:	C[6a]-3:N-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	C(CC[6a]CN)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]N[6a])(NC[6a])(CCHH)	C(CC[6a]CN)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	123.4420	0.000	1	123.4420	0.000	1	121.8581	1.519	14	122.3407	4.200	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:3:1:1:	3:3:	N-3:N-2:C-4:	C-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a]H)(NC[6a])(CCHH)	C(CH3)(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	C(NC[6a]H)(NC[6a])(CCHH)	C(CH3)(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	126.4145	0.190	2	126.4145	0.036	2	126.4145	0.036	2	122.3407	4.200	19	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:4:3:1:	3:3:	N-3:N-2:C-4:	C-4:C-4:C-3:H-1:	C[6a]-3:C-3:	C(NC[6a]H)(NC[6a])(CCCH)	C(CH3)2(CNN)(H)	N(C[6a]C[6a]2)(CCN)	C(NC[6a]H)(NC[6a])(CCCH)	C(CH3)2(CNN)(H)	N(C[6a]C[6a]2)(CCN)	125.8000	1.466	3	125.8000	2.150	3	125.8000	2.150	3	124.9180	4.545	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:4:3:1:	3:3:	N-3:N-2:C-4:	P-4:P-4:C-3:H-1:	C[6a]-3:C-3:	C(NC[6a]Zn)(NC[6a])(CHPP)	C(PC[6a]2N)2(CNN)(H)	N(C[6a]C[6a]2)(CCN)	C(NC[6a]Zn)(NC[6a])(CHPP)	C(PC[6a]2N)2(CNN)(H)	N(C[6a]C[6a]2)(CCN)	122.2720	0.000	1	122.2720	0.000	1	122.2720	0.000	1	124.9180	4.545	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:4:4:3:	3:3:	N-3:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6]H)(NC[6a])(CC3)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	C(NC[6]H)(NC[6a])(CC3)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	123.9365	9.496	2	123.9365	90.169	2	124.8313	35.513	10	124.2624	40.497	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:4:4:3:	3:3:	N-3:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(NC[6a]H)(NC[6a])(CC3)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	C(NC[6a]H)(NC[6a])(CC3)	C(CH3)3(CNN)	N(C[6a]C[6a]2)(CCN)	125.0550	5.700	8	125.0550	32.492	8	124.8313	35.513	10	124.2624	40.497	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:4:4:3:	3:3:	P-3:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(PC[6a]C)(NC[6a])(CC3)	C(CH3)3(CNP)	N(C[6a]C[6a]2)(CCP)	C(PC[6a]C)(NC[6a])(CC3)	C(CH3)3(CNP)	N(C[6a]C[6a]2)(CCP)	121.4180	10.317	2	121.4180	106.434	2	121.4180	106.434	2	124.2624	40.497	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:4:4:3:	4:3:	N-3:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(NC[6]Ca)(NC[6])(CC3)	C(CH3)3(CNN)	N(C[6]C[6]2Ca)(CCN)	C(NC[6]Ca)(NC[6])(CC3)	C(CH3)3(CNN)	N(C[6]C[6]2Ca)(CCN)	111.5620	0.000	1	111.5620	0.000	1	112.6043	2.159	6	112.6043	2.159	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:4:4:3:	4:3:	N-3:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(NC[6]Sm)(NC[6])(CC3)	C(CH3)3(CNN)	N(C[6]C[6]2Sm)(CCN)	C(NC[6]Sm)(NC[6])(CC3)	C(CH3)3(CNN)	N(C[6]C[6]2Sm)(CCN)	111.4060	0.216	2	111.4060	0.047	2	112.6043	2.159	6	112.6043	2.159	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:2:4:	4:4:4:3:	4:3:	N-3:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6]-4:C-3:	C(NC[6]Yb)(NC[6])(CC3)	C(CH3)3(CNN)	N(C[6]C[6]2Yb)(CCN)	C(NC[6]Yb)(NC[6])(CC3)	C(CH3)3(CNN)	N(C[6]C[6]2Yb)(CCN)	113.7507	1.193	3	113.7507	1.423	3	112.6043	2.159	6	112.6043	2.159	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	2:3:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N-2:C-3:	C(CClC)(CH3)(NN)	C(CCN)(H)3	N(NC[6])(CCC)	C(CClC)(CH3)(NN)	C(CCN)(H)3	N(NC[6])(CCC)	118.8190	0.000	1	118.8190	0.000	1	118.8190	0.000	1	118.8190	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:1:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-1:	C(CN[5]O)(CH3)(NN)	C(CCN)(H)3	N(CCC)(N)	C(CN[5]O)(CH3)(NN)	C(CCN)(H)3	N(CCC)(N)	117.6630	0.000	1	117.6630	0.000	1	117.6630	0.000	1	117.2380	0.361	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:1:	N[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(N[6]C[6]2)(CH3)(NH)	C(CN[6]N)(H)3	N(CN[6]C)(H)	C(N[6]C[6]2)(CH3)(NH)	C(CN[6]N)(H)3	N(CN[6]C)(H)	116.8130	0.000	1	116.8130	0.000	1	116.8130	0.000	1	117.2380	0.361	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CC[5a]O)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CC[5a]O)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	126.0500	0.000	1	126.0500	0.000	1	125.1998	0.309	6	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CC[6a]N)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OC)	C(CC[6a]N)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OC)	124.7580	0.000	1	124.7580	0.000	1	125.1998	0.309	6	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CC[6a]N)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CC[6a]N)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	124.7600	0.151	2	124.7600	0.023	2	125.1998	0.309	6	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CC[6a]O)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CC[6a]O)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	125.4355	0.326	2	125.4355	0.106	2	125.1998	0.309	6	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[5]C[5,6]C[5])(CH3)(NO)	C(CC[5]N)(H)3	N(CC[5]C)(OH)	C(C[5]C[5,6]C[5])(CH3)(NO)	C(CC[5]N)(H)3	N(CC[5]C)(OH)	122.9920	0.000	1	122.9920	0.000	1	124.1815	2.830	2	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[5]C[5]N[5])(CH3)(NO)	C(CC[5]N)(H)3	N(CC[5]C)(OH)	C(C[5]C[5]N[5])(CH3)(NO)	C(CC[5]N)(H)3	N(CC[5]C)(OH)	125.3710	0.000	1	125.3710	0.000	1	124.1815	2.830	2	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:F-1:F-1:F-1:	C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	C(CC[5a]N)(F)3	N(CC[5a]C)(OH)	C(C[5a]C[5a,6a]C[5a])(CF3)(NO)	C(CC[5a]N)(F)3	N(CC[5a]C)(OH)	110.1010	0.000	1	110.1010	0.000	1	110.1010	0.000	1	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC)	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC)	124.3467	0.706	3	124.3467	0.499	3	122.4678	18.300	14	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[5a])	C(C[5a]C[5a,6a]C[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[5a])	123.6525	0.012	2	123.6525	0.000	2	122.4678	18.300	14	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC)	125.2810	0.000	1	125.2810	0.000	1	122.4678	18.300	14	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC)	126.7050	0.000	1	126.7050	0.000	1	122.4678	18.300	14	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[6])	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[6])	115.7745	0.168	2	115.7745	0.028	2	122.4678	18.300	14	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC)	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC)	122.1338	5.183	5	122.1338	26.863	5	122.4678	18.300	14	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OC)	C(C[5a]C[5a,6a]C[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OC)	123.7160	0.000	1	123.7160	0.000	1	124.9625	0.735	12	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[5a]C[5a]N[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OH)	C(C[5a]C[5a]N[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OH)	124.1460	0.000	1	124.1460	0.000	1	124.9625	0.735	12	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[5a]C[5a]N[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OP)	C(C[5a]C[5a]N[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OP)	126.5400	0.000	1	126.5400	0.000	1	124.9625	0.735	12	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OC)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OC)	125.2057	0.457	4	125.2057	0.209	4	124.9625	0.735	12	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OH)	C(C[5a]C[5a]O[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OH)	125.1628	0.480	4	125.1628	0.230	4	124.9625	0.735	12	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[5a]C[5a]S[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OC)	C(C[5a]C[5a]S[5a])(CH3)(NO)	C(CC[5a]N)(H)3	N(CC[5a]C)(OC)	123.6740	0.000	1	123.6740	0.000	1	124.9625	0.735	12	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[6]C[6]2)(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NC)	C(C[6]C[6]2)(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NC)	125.7330	0.000	1	125.7330	0.000	1	125.5490	0.795	3	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NC[5])	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NC[5])	126.3340	0.000	1	126.3340	0.000	1	125.5490	0.795	3	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[6]N[5,6]C[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NC)	C(C[6]N[5,6]C[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NC)	124.5800	0.000	1	124.5800	0.000	1	125.5490	0.795	3	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:Cl-1:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CClHH)(NO)	C(CC[6a]N)(Cl)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CClHH)(NO)	C(CC[6a]N)(Cl)(H)2	N(CC[6a]C)(OH)	122.7305	0.152	2	122.7305	0.023	2	122.7305	0.023	2	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:F-1:F-1:F-1:	C-3:O-2:	C(C[6a]C[6a]2)(CF3)(NO)	C(CC[6a]N)(F)3	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CF3)(NO)	C(CC[6a]N)(F)3	N(CC[6a]C)(OH)	110.8895	0.412	2	110.8895	0.170	2	110.8895	0.170	2	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC)	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC)	124.2564	1.022	44	124.2564	1.044	44	124.4825	1.099	82	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5])	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5])	124.3365	0.149	2	124.3365	0.022	2	124.4825	1.099	82	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5a])	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5a])	123.9085	1.519	4	123.9085	2.308	4	124.4825	1.099	82	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[6])	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[6])	124.3972	0.527	4	124.3972	0.277	4	124.4825	1.099	82	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC)	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC)	124.9891	1.021	25	124.9891	1.042	25	124.4825	1.099	82	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[6])	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[6])	124.5537	0.793	3	124.5537	0.629	3	124.4825	1.099	82	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CH3)(NO)	C(CC[6a]N)(H)3	N(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CH3)(NO)	C(CC[6a]N)(H)3	N(CC[6a]C)(OC)	123.6480	1.231	24	123.6480	1.515	24	123.8334	1.702	48	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CH3)(NO)	C(CC[6a]N)(H)3	N(CC[6a]C)(OC[6a])	C(C[6a]C[6a]2)(CH3)(NO)	C(CC[6a]N)(H)3	N(CC[6a]C)(OC[6a])	125.1890	0.000	1	125.1890	0.000	1	123.8334	1.702	48	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CH3)(NO)	C(CC[6a]N)(H)3	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CH3)(NO)	C(CC[6a]N)(H)3	N(CC[6a]C)(OH)	123.8059	1.308	21	123.8059	1.710	21	123.8334	1.702	48	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CH3)(NO)	C(CC[6a]N)(H)3	N(CC[6a]C)(OP)	C(C[6a]C[6a]2)(CH3)(NO)	C(CC[6a]N)(H)3	N(CC[6a]C)(OP)	124.7980	0.000	1	124.7980	0.000	1	123.8334	1.702	48	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]N[6a])(CH3)(NO)	C(CC[6a]N)(H)3	N(CC[6a]C)(OC)	C(C[6a]C[6a]N[6a])(CH3)(NO)	C(CC[6a]N)(H)3	N(CC[6a]C)(OC)	126.5410	0.000	1	126.5410	0.000	1	123.8334	1.702	48	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:2:	N-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(NC[6a]H)(CH3)(NO)	C(CNN)(H)3	N(CCN)(OH)	C(NC[6a]H)(CH3)(NO)	C(CNN)(H)3	N(CCN)(OH)	117.0905	0.684	2	117.0905	0.468	2	117.0905	0.468	2	123.8701	6.559	174	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CClN)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CClN)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	126.2785	0.497	2	126.2785	0.247	2	126.2785	0.247	2	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(C[5]C[5]2)(CH3)(NN)	C(CC[5]N)(H)3	N(NC[6a]H)(CC[5]C)	C(C[5]C[5]2)(CH3)(NN)	C(CC[5]N)(H)3	N(NC[6a]H)(CC[5]C)	124.2500	0.932	2	124.2500	0.869	2	124.2500	0.869	2	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5a]C[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	C(C[5a]C[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	125.4300	0.000	1	125.4300	0.000	1	124.2541	12.217	36	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5a]C[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[6a]H)	C(C[5a]C[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[6a]H)	124.7815	0.155	2	124.7815	0.024	2	124.2541	12.217	36	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5a]C[5a]N[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	C(C[5a]C[5a]N[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	124.8290	0.252	2	124.8290	0.063	2	124.2541	12.217	36	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	126.6865	0.080	2	126.6865	0.006	2	124.2541	12.217	36	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[6a]H)	C(C[5a]C[5a]O[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[6a]H)	125.9590	0.277	2	125.9590	0.077	2	124.2541	12.217	36	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	125.6948	0.868	19	125.6948	0.753	19	124.2541	12.217	36	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[6a]H)	C(C[5a]C[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[6a]H)	125.1807	0.620	3	125.1807	0.384	3	124.2541	12.217	36	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	C(C[5a]N[5a]2)(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	116.1030	0.421	2	116.1030	0.178	2	124.2541	12.217	36	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5a]N[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	C(C[5a]N[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NCH)	116.1465	0.012	2	116.1465	0.000	2	124.2541	12.217	36	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5a]N[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[6a]H)	C(C[5a]N[5a]S[5a])(CH3)(NN)	C(CC[5a]N)(H)3	N(CC[5a]C)(NC[6a]H)	114.9640	0.000	1	114.9640	0.000	1	124.2541	12.217	36	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6]C[6]2)(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NCH)	C(C[6]C[6]2)(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NCH)	125.9397	0.699	3	125.9397	0.488	3	123.6013	36.626	17	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NCH)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NCH)	126.5403	0.949	9	126.5403	0.901	9	123.6013	36.626	17	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NCuC)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NCuC)	112.0370	0.000	1	112.0370	0.000	1	123.6013	36.626	17	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NNiC)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NNiC)	114.1850	0.000	1	114.1850	0.000	1	123.6013	36.626	17	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NPdC)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NPdC)	107.6420	0.000	1	107.6420	0.000	1	123.6013	36.626	17	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6]N[5,6]C[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NCH)	C(C[6]N[5,6]C[6])(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NCH)	125.3380	0.748	2	125.3380	0.560	2	123.6013	36.626	17	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(NC[6a]H)(CC[6]C)	C(C[6]C[6]N[6])(CH3)(NN)	C(CC[6]N)(H)3	N(NC[6a]H)(CC[6]C)	124.5867	0.526	4	124.5867	0.277	4	124.5867	0.277	4	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:F-1:F-1:F-1:	C-3:N-3:	C(C[6a]C[6a]2)(CF3)(NN)	C(CC[6a]N)(F)3	N(CC[6a]C)(NCH)	C(C[6a]C[6a]2)(CF3)(NN)	C(CC[6a]N)(F)3	N(CC[6a]C)(NCH)	112.0440	0.000	1	112.0440	0.000	1	111.3470	0.972	2	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:F-1:F-1:F-1:	C-3:N-3:	C(C[6a]C[6a]2)(CF3)(NN)	C(CC[6a]N)(F)3	N(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]2)(CF3)(NN)	C(CC[6a]N)(F)3	N(CC[6a]C)(NC[6a]H)	110.6500	0.000	1	110.6500	0.000	1	111.3470	0.972	2	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:F-1:F-1:H-1:	C-3:S-3:	C(C[6a]C[6a]2)(CFFH)(NS)	C(CC[6a]N)(F)2(H)	N(CC[6a]C)(SCO)	C(C[6a]C[6a]2)(CFFH)(NS)	C(CC[6a]N)(F)2(H)	N(CC[6a]C)(SCO)	124.0310	0.000	1	124.0310	0.000	1	124.0310	0.000	1	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:F-1:H-1:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CFHH)(NC)	C(CC[6a]N)(F)(H)2	N(CC[6a]C)2	C(C[6a]C[6a]2)(CFHH)(NC)	C(CC[6a]N)(F)(H)2	N(CC[6a]C)2	124.1220	0.000	1	124.1220	0.000	1	124.1220	0.000	1	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:F-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CFHH)(NN)	C(CC[6a]N)(F)(H)2	N(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]2)(CFHH)(NN)	C(CC[6a]N)(F)(H)2	N(CC[6a]C)(NC[6a]H)	122.3260	0.000	1	122.3260	0.000	1	122.3260	0.000	1	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]C)2	C(C[6a]C[6a]2)(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]C)2	124.5060	0.000	1	124.5060	0.000	1	124.5060	0.000	1	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[5,6a]C[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[6a]H)	C(C[6a]C[5,6a]C[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[6a]H)	122.5255	0.986	2	122.5255	0.973	2	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a,6a]C[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NCH)	C(C[6a]C[6a,6a]C[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NCH)	117.0950	0.000	1	117.0950	0.000	1	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a,6a]C[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NSnC)	C(C[6a]C[6a,6a]C[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NSnC)	125.8785	2.683	2	125.8785	7.201	2	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NCH)	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NCH)	124.3404	1.348	166	124.3404	1.816	166	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5]H)	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5]H)	123.4650	0.000	1	123.4650	0.000	1	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5a]H)	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5a]H)	125.0546	0.623	5	125.0546	0.388	5	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[6a]H)	123.9440	1.321	47	123.9440	1.745	47	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NHH)	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NHH)	123.6160	0.000	1	123.6160	0.000	1	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NHS)	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NHS)	124.0919	0.743	7	124.0919	0.553	7	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NCH)	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NCH)	124.9660	3.100	28	124.9660	9.612	28	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5]H)	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5]H)	126.4640	0.000	1	126.4640	0.000	1	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5a]H)	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[5a]H)	126.1330	0.000	1	126.1330	0.000	1	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NC[6a]H)	125.0190	0.000	1	125.0190	0.000	1	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NHH)	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NHH)	124.4405	0.169	2	124.4405	0.029	2	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NHS)	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NHS)	125.2517	0.840	3	125.2517	0.705	3	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NMnC)	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NMnC)	125.5120	0.000	1	125.5120	0.000	1	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NReC)	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NReC)	125.3440	0.000	1	125.3440	0.000	1	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NSnC)	C(C[6a]C[6a]N[6a])(CH3)(NN)	C(CC[6a]N)(H)3	N(CC[6a]C)(NSnC)	125.6315	1.372	2	125.6315	1.884	2	124.3537	2.799	272	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:S-3:	C(C[6a]C[5,6a]C[6a])(CH3)(NS)	C(CC[6a]N)(H)3	N(CC[6a]C)(SC[6a]O)	C(C[6a]C[5,6a]C[6a])(CH3)(NS)	C(CC[6a]N)(H)3	N(CC[6a]C)(SC[6a]O)	125.5973	1.331	3	125.5973	1.771	3	124.9705	2.519	6	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:S-3:	C(C[6a]C[6a]2)(CH3)(NS)	C(CC[6a]N)(H)3	N(CC[6a]C)(SCO)	C(C[6a]C[6a]2)(CH3)(NS)	C(CC[6a]N)(H)3	N(CC[6a]C)(SCO)	124.3437	1.829	3	124.3437	3.347	3	124.9705	2.519	6	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	N-3:C-4:N-2:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(NC[6a]Cu)(CF3)(NC)	C(CNN)(F)3	N(CCN)2	C(NC[6a]Cu)(CF3)(NC)	C(CNN)(F)3	N(CCN)2	110.5757	1.246	4	110.5757	1.552	4	111.7891	26.318	7	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	N-3:C-4:N-2:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(NC[6a]H)(CF3)(NC)	C(CNN)(F)3	N(CCN)2	C(NC[6a]H)(CF3)(NC)	C(CNN)(F)3	N(CCN)2	122.9680	0.000	1	122.9680	0.000	1	111.7891	26.318	7	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	N-3:C-4:N-2:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(NC[6a]Zn)(CF3)(NC)	C(CNN)(F)3	N(CCN)2	C(NC[6a]Zn)(CF3)(NC)	C(CNN)(F)3	N(CCN)2	108.6265	1.546	2	108.6265	2.391	2	111.7891	26.318	7	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	N-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(NBeH)(CH3)(NC)	C(CNN)(H)3	N(CCN)2	C(NBeH)(CH3)(NC)	C(CNN)(H)3	N(CCN)2	114.8780	0.000	1	114.8780	0.000	1	114.7798	0.450	9	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	N-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(NCuH)(CH3)(NC)	C(CNN)(H)3	N(CCN)2	C(NCuH)(CH3)(NC)	C(CNN)(H)3	N(CCN)2	115.8910	0.000	1	115.8910	0.000	1	114.7798	0.450	9	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	N-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(NNiH)(CH3)(NC)	C(CNN)(H)3	N(CCN)2	C(NNiH)(CH3)(NC)	C(CNN)(H)3	N(CCN)2	114.7317	0.546	6	114.7317	0.298	6	114.7798	0.450	9	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	N-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(NPtH)(CH3)(NC)	C(CNN)(H)3	N(CN[5a]N)(CCN)	C(NPtH)(CH3)(NC)	C(CNN)(H)3	N(CN[5a]N)(CCN)	113.8590	0.000	1	113.8590	0.000	1	114.7798	0.450	9	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	N-3:C-4:N-2:	C-3:H-1:H-1:H-1:	S-3:C-3:	C(NPtH)(CH3)(NS)	C(CNN)(H)3	N(SC[6a]2)(CCN)	C(NPtH)(CH3)(NS)	C(CNN)(H)3	N(SC[6a]2)(CCN)	122.8133	0.666	3	122.8133	0.444	3	122.8133	0.444	3	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:3:	N[5]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(N[5]C[5]2)(CH3)(NC)	C(CN[5]N)(H)3	N(CN[5]C)(COO)	C(N[5]C[5]2)(CH3)(NC)	C(CN[5]N)(H)3	N(CN[5]C)(COO)	124.9870	0.000	1	124.9870	0.000	1	124.9870	0.000	1	123.7656	11.329	365	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:4:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-4:	C(C[5a]C[5a]2)(CH3)(NC)	C(CC[5a]N)(H)3	N(CC[5a]C)(CCHH)	C(C[5a]C[5a]2)(CH3)(NC)	C(CC[5a]N)(H)3	N(CC[5a]C)(CCHH)	126.0560	0.000	1	126.0560	0.000	1	126.8830	1.368	2	123.2671	6.125	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:4:	C[5a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-4:	C(C[5a]C[5a]S[5a])(CH3)(NC)	C(CC[5a]N)(H)3	N(CC[5a]C)(CCHH)	C(C[5a]C[5a]S[5a])(CH3)(NC)	C(CC[5a]N)(H)3	N(CC[5a]C)(CCHH)	127.7100	0.000	1	127.7100	0.000	1	126.8830	1.368	2	123.2671	6.125	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:4:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-4:	C(C[6]C[6]2)(CH3)(NC)	C(CC[6]N)(H)3	N(CC[6]C)(CCHH)	C(C[6]C[6]2)(CH3)(NC)	C(CC[6]N)(H)3	N(CC[6]C)(CCHH)	122.3840	0.000	1	122.3840	0.000	1	122.3840	0.000	1	123.2671	6.125	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:4:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-4:	C(C[6a]C[6a]2)(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]C)(CCCH)	C(C[6a]C[6a]2)(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]C)(CCCH)	117.6015	1.124	2	117.6015	1.262	2	123.0555	5.736	30	123.2671	6.125	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:4:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-4:	C(C[6a]C[6a]2)(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]C)(CCHH)	122.8673	2.046	18	122.8673	4.188	18	123.0555	5.736	30	123.2671	6.125	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:4:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-4:	C(C[6a]C[6a]2)(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]C)(CH3)	C(C[6a]C[6a]2)(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]C)(CH3)	124.0960	0.000	1	124.0960	0.000	1	123.0555	5.736	30	123.2671	6.125	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:4:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-4:	C(C[6a]C[6a]N[6a])(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]C)(CCHH)	C(C[6a]C[6a]N[6a])(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]C)(CCHH)	124.5282	1.282	9	124.5282	1.644	9	123.0555	5.736	30	123.2671	6.125	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	3:5:	N[5]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-5:	C(N[5]C[5]2)(CH3)(NC)	C(CN[5]N)(H)3	N(CN[5]C)(CFe3C)	C(N[5]C[5]2)(CH3)(NC)	C(CN[5]N)(H)3	N(CN[5]C)(CFe3C)	133.1240	0.000	1	133.1240	0.000	1	133.1240	0.000	1	133.1240	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	4:3:	C-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CN[5]C)(CH3)(NC)	C(CCN)(H)3	N(CC[6a]CH)(CCC)	C(CN[5]C)(CH3)(NC)	C(CCN)(H)3	N(CC[6a]CH)(CCC)	118.0230	0.000	1	118.0230	0.000	1	118.0230	0.000	1	123.3292	11.400	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	4:3:	C[6]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	S-4:C-3:	C(C[6]C[6]2)(CH3)(NS)	C(CC[6]N)(H)3	N(SC[6a]OO)(CC[6]C)	C(C[6]C[6]2)(CH3)(NS)	C(CC[6]N)(H)3	N(SC[6a]OO)(CC[6]C)	124.9040	0.000	1	124.9040	0.000	1	124.9040	0.000	1	123.3292	11.400	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	4:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(C[6a]C[6a]2)(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]2)(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]HH)(CC[6a]C)	123.2765	1.132	4	123.2765	1.280	4	123.8904	2.845	5	123.3292	11.400	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	4:3:	C[6a]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(C[6a]C[6a]N[6a])(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]HH)(CC[6a]C)	C(C[6a]C[6a]N[6a])(CH3)(NC)	C(CC[6a]N)(H)3	N(CC[6a]HH)(CC[6a]C)	126.3460	0.000	1	126.3460	0.000	1	123.8904	2.845	5	123.3292	11.400	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	4:3:	N-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(NC[6]S)(CH3)(NC)	C(CNN)(H)3	N(CC[6]CC)(CCN)	C(NC[6]S)(CH3)(NC)	C(CNN)(H)3	N(CC[6]CC)(CCN)	119.3520	0.000	1	119.3520	0.000	1	122.4810	19.581	2	123.3292	11.400	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	4:3:	N-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(NSiC)(CH3)(NC)	C(CNN)(H)3	N(CCCH)(CCN)	C(NSiC)(CH3)(NC)	C(CNN)(H)3	N(CCCH)(CCN)	125.6100	0.000	1	125.6100	0.000	1	122.4810	19.581	2	123.3292	11.400	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	4:3:	N-3:C-4:N-2:	C-3:H-1:H-1:H-1:	S-4:C-3:	C(NC[6]H)(CH3)(NS)	C(CNN)(H)3	N(SC[6a]OO)(CCN)	C(NC[6]H)(CH3)(NS)	C(CNN)(H)3	N(SC[6a]OO)(CCN)	126.2970	0.099	2	126.2970	0.010	2	126.2970	0.010	2	123.3292	11.400	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	4:3:	N[5]-3:C-4:N-2:	C-3:H-1:H-1:H-1:	S-4:C-3:	C(N[5]C[5,6a]C[5])(CH3)(NS)	C(CN[5]N)(H)3	N(SC[6a]OO)(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(NS)	C(CN[5]N)(H)3	N(SC[6a]OO)(CN[5]C)	126.6260	0.000	1	126.6260	0.000	1	126.6260	0.000	1	123.3292	11.400	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:1:1:1:	4:3:	N[5a]-3:C-4:N-2:	C-3:Br-1:F-1:F-1:	C-4:C-3:	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	C(CN[5a]N)(Br)(F)2	N(CC[6a]HH)(CN[5a]C)	C(N[5a]C[5a,6a]C[5a])(CBrFF)(NC)	C(CN[5a]N)(Br)(F)2	N(CC[6a]HH)(CN[5a]C)	116.7190	0.000	1	116.7190	0.000	1	116.7190	0.000	1	123.3292	11.400	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:2:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:O-2:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CHHO)(NO)	C(CC[6a]N)(OC[6a])(H)2	N(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CHHO)(NO)	C(CC[6a]N)(OC[6a])(H)2	N(CC[6a]C)(OC)	124.9780	0.000	1	124.9780	0.000	1	124.9780	0.000	1	123.9982	0.367	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:2:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:S-2:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CHHS)(NN)	C(CC[6a]N)(SS)(H)2	N(CC[6a]C)(NC)	C(C[6a]C[6a]2)(CHHS)(NN)	C(CC[6a]N)(SS)(H)2	N(CC[6a]C)(NC)	123.7865	0.315	2	123.7865	0.099	2	123.7865	0.099	2	123.9982	0.367	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:2:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:S-2:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CHHS)(NO)	C(CC[6a]N)(SC)(H)2	N(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CHHS)(NO)	C(CC[6a]N)(SC)(H)2	N(CC[6a]C)(OC)	123.7200	0.407	2	123.7200	0.166	2	123.7200	0.166	2	123.9982	0.367	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:2:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:H-2:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(HH)(H)2	N(CC[6a]C)(NHH)	C(C[6a]C[6a]2)(CH3)(NN)	C(CC[6a]N)(HH)(H)2	N(CC[6a]C)(NHH)	124.4540	0.000	1	124.4540	0.000	1	124.4540	0.000	1	123.5655	1.579	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:2:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:S-2:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CHHS)(NN)	C(CC[6a]N)(SC)(H)2	N(CC[6a]C)(NCC)	C(C[6a]C[6a]2)(CHHS)(NN)	C(CC[6a]N)(SC)(H)2	N(CC[6a]C)(NCC)	122.6770	0.000	1	122.6770	0.000	1	122.6770	0.000	1	123.5655	1.579	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:2:4:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:O-2:C-4:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CCHO)(NO)	C(CC[6a]N)(OC[6a])(CHHO)(H)	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CCHO)(NO)	C(CC[6a]N)(OC[6a])(CHHO)(H)	N(CC[6a]C)(OH)	121.2290	0.000	1	121.2290	0.000	1	121.2290	0.000	1	121.2290	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[5a]-3:C-4:N-2:	C-3:N-3:H-1:H-1:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CHHN)(NO)	C(CC[5a]N)(NC[6a]C)(H)2	N(CC[5a]C)(OH)	C(C[5a]C[5a]O[5a])(CHHN)(NO)	C(CC[5a]N)(NC[6a]C)(H)2	N(CC[5a]C)(OH)	116.1430	0.355	2	116.1430	0.126	2	116.1430	0.126	2	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[5a]-3:C-4:N-2:	N[5a]-3:C-3:H-1:H-1:	C-3:O-2:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(NO)	C(N[5a]C[5a,6a]C[5a])(CC[5a]N)(H)2	N(CC[5a]C)(OC)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(NO)	C(N[5a]C[5a,6a]C[5a])(CC[5a]N)(H)2	N(CC[5a]C)(OC)	113.6867	1.213	4	113.6867	1.470	4	113.6867	1.470	4	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:N-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CHHN)(NO)	C(CC[6a]N)(NCH)(H)2	N(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CHHN)(NO)	C(CC[6a]N)(NCH)(H)2	N(CC[6a]C)(OC)	113.9367	0.159	3	113.9367	0.025	3	118.6722	27.012	6	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:N-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CHHN)(NO)	C(CC[6a]N)(NCS)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CHHN)(NO)	C(CC[6a]N)(NCS)(H)2	N(CC[6a]C)(OH)	123.1900	0.000	1	123.1900	0.000	1	118.6722	27.012	6	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:N-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CHHN)(NO)	C(CC[6a]N)(NC[5a]C)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CHHN)(NO)	C(CC[6a]N)(NC[5a]C)(H)2	N(CC[6a]C)(OH)	123.5165	0.624	2	123.5165	0.390	2	118.6722	27.012	6	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(CC[6a]C)(NC)	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(CC[6a]C)(NC)	123.6630	0.000	1	123.6630	0.000	1	123.6630	0.000	1	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]HH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CC[6a]HH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	123.8460	0.000	1	123.8460	0.000	1	124.0545	0.204	4	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NO)	C(C[6a]C[6a]N[6a])(CC[6a]N)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]N[6a])(CC[6a]HH)(NO)	C(C[6a]C[6a]N[6a])(CC[6a]N)(H)2	N(CC[6a]C)(OH)	124.1240	0.527	3	124.1240	0.278	3	124.0545	0.204	4	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	N[5]-3:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CN[5]HH)(NO)	C(N[5]C[5]2)(CC[6a]N)(H)2	N(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CN[5]HH)(NO)	C(N[5]C[5]2)(CC[6a]N)(H)2	N(CC[6a]C)(OC)	122.7540	0.000	1	122.7540	0.000	1	122.7540	0.000	1	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	N[5a]-3:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	C(N[5a]C[5a,6a]C[5a])(CC[6a]N)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	C(N[5a]C[5a,6a]C[5a])(CC[6a]N)(H)2	N(CC[6a]C)(OH)	124.0440	0.000	1	124.0440	0.000	1	124.1210	5.731	5	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	N[5a]-3:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	C(N[5a]C[5a]2)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	C(N[5a]C[5a]2)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	122.7860	0.000	1	122.7860	0.000	1	124.1210	5.731	5	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	N[5a]-3:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	C(N[5a]C[5a]N[5a])(CC[6a]N)(H)2	N(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	C(N[5a]C[5a]N[5a])(CC[6a]N)(H)2	N(CC[6a]C)(OC)	122.3000	0.000	1	122.3000	0.000	1	124.1210	5.731	5	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	N[5a]-3:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	C(N[5a]C[5a]N[5a])(CC[6a]N)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CN[5a]HH)(NO)	C(N[5a]C[5a]N[5a])(CC[6a]N)(H)2	N(CC[6a]C)(OH)	125.7375	3.549	2	125.7375	12.595	2	124.1210	5.731	5	120.1003	24.288	23	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CC[5a]N)(CCN)(H)2	N(CC[5a]C)(NNiC)	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CC[5a]N)(CCN)(H)2	N(CC[5a]C)(NNiC)	122.2225	0.035	2	122.2225	0.001	2	122.2225	0.001	2	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[5a]-3:C-4:N-2:	N[6]-3:C-3:H-1:H-1:	N[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	C(N[6]C[6]2)(CC[5a]N)(H)2	N(N[5a]C[5a]2)(CC[5a]C)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(NN[5a])	C(N[6]C[6]2)(CC[5a]N)(H)2	N(N[5a]C[5a]2)(CC[5a]C)	122.7220	0.000	1	122.7220	0.000	1	122.7220	0.000	1	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6]-3:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(C[6]C[6]2)(CCHH)(NN)	C(CC[6]N)(CNO)(H)2	N(CC[6]C)(NCC)	C(C[6]C[6]2)(CCHH)(NN)	C(CC[6]N)(CNO)(H)2	N(CC[6]C)(NCC)	122.8060	0.000	1	122.8060	0.000	1	122.8060	0.000	1	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCC)(H)2	N(CC[6a]C)(NHS)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCC)(H)2	N(CC[6a]C)(NHS)	125.9970	0.000	1	125.9970	0.000	1	123.8226	2.483	5	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCH)(H)2	N(CC[6a]C)(NHS)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCH)(H)2	N(CC[6a]C)(NHS)	124.2400	0.563	2	124.2400	0.317	2	123.8226	2.483	5	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CNO)(H)2	N(CC[6a]C)(NCC)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CNO)(H)2	N(CC[6a]C)(NCC)	122.3870	0.000	1	122.3870	0.000	1	123.8226	2.483	5	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CNS)(H)2	N(CC[6a]C)(NCC)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CNS)(H)2	N(CC[6a]C)(NCC)	122.2490	0.000	1	122.2490	0.000	1	123.8226	2.483	5	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:N-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CHHN)(NN)	C(CC[6a]N)(NN[6]C)(H)2	N(CC[6a]C)(NC[6]C)	C(C[6a]C[6a]2)(CHHN)(NN)	C(CC[6a]N)(NN[6]C)(H)2	N(CC[6a]C)(NC[6]C)	126.7190	0.000	1	126.7190	0.000	1	126.7190	0.000	1	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a,6a]C[6a])(CC[6a]N)(H)2	N(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a,6a]C[6a])(CC[6a]N)(H)2	N(CC[6a]C)(NC[6a]H)	116.5360	0.000	1	116.5360	0.000	1	121.2550	17.685	3	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(CC[6a]C)(NCH)	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(CC[6a]C)(NCH)	122.6230	0.000	1	122.6230	0.000	1	121.2550	17.685	3	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(CC[6a]C)(NHH)	C(C[6a]C[6a]2)(CC[6a]HH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(CC[6a]C)(NHH)	124.6060	0.000	1	124.6060	0.000	1	121.2550	17.685	3	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a])	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(C[5a]C[5a,6a]C[5a])(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[5a])	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(C[5a]C[5a,6a]C[5a])(CC[6a]C)	121.2480	0.000	1	121.2480	0.000	1	121.2480	0.000	1	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[5,6a]C[6a])(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[5,6a]C[6a])(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	123.1570	0.000	1	123.1570	0.000	1	123.8543	0.366	3	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	124.2030	0.059	2	124.2030	0.004	2	123.8543	0.366	3	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	N[6]-3:C-3:H-1:H-1:	N[5a]-3:C-3:	C(C[6a]C[6a]2)(CN[6]HH)(NN[5a])	C(N[6]C[6]2)(CC[6a]N)(H)2	N(N[5a]C[5a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CN[6]HH)(NN[5a])	C(N[6]C[6]2)(CC[6a]N)(H)2	N(N[5a]C[5a]2)(CC[6a]C)	122.7700	1.958	3	122.7700	3.834	3	122.7700	3.834	3	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	N-3:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:C-3:	C(NC[6a]Ir)(CCHH)(NC)	C(CCN)(CNN)(H)2	N(CCH)(CCN)	C(NC[6a]Ir)(CCHH)(NC)	C(CCN)(CNN)(H)2	N(CCH)(CCN)	118.5910	0.000	1	118.5910	0.000	1	118.5910	0.000	1	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	N-3:C-4:N-2:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(NC[6a]Cr)(CN[5]HH)(NC[6a])	C(N[5]C[5]2)(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	C(NC[6a]Cr)(CN[5]HH)(NC[6a])	C(N[5]C[5]2)(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	121.6420	0.000	1	121.6420	0.000	1	121.6420	0.000	1	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	N[5]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(N[5]C[5]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CN[5]N)(H)2	N(C[6a]C[6a]2)(CN[5]C)	C(N[5]C[5]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CN[5]N)(H)2	N(C[6a]C[6a]2)(CN[5]C)	127.1220	0.000	1	127.1220	0.000	1	127.1220	0.000	1	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	N[6]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C[5a]-3:C-3:	C(N[6]C[6]2)(CC[6a]HH)(NC[5a])	C(C[6a]C[6a]2)(CN[6]N)(H)2	N(C[5a]C[5a]N[5a])(CN[6]C)	C(N[6]C[6]2)(CC[6a]HH)(NC[5a])	C(C[6a]C[6a]2)(CN[6]N)(H)2	N(C[5a]C[5a]N[5a])(CN[6]C)	122.9160	0.000	1	122.9160	0.000	1	122.9160	0.000	1	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:1:1:	3:3:	N[6]-3:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(N[6]C[6]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CN[6]N)(H)2	N(C[6a]C[6a]2)(CN[6]C)	C(N[6]C[6]2)(CC[6a]HH)(NC[6a])	C(C[6a]C[6a]2)(CN[6]N)(H)2	N(C[6a]C[6a]2)(CN[6]C)	124.6060	0.000	1	124.6060	0.000	1	124.6060	0.000	1	123.0227	5.318	25	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:2:1:	3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:O-2:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]HO)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(OH)(H)	N(CC[6a]C)(NCH)	C(C[6a]C[6a]2)(CC[6a]HO)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(OH)(H)	N(CC[6a]C)(NCH)	124.8523	0.607	3	124.8523	0.369	3	125.2833	0.988	4	125.2833	0.988	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:2:1:	3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:O-2:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]HO)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(OH)(H)	N(CC[6a]C)(NC[5a]H)	C(C[6a]C[6a]2)(CC[6a]HO)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(OH)(H)	N(CC[6a]C)(NC[5a]H)	126.5760	0.000	1	126.5760	0.000	1	125.2833	0.988	4	125.2833	0.988	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:3:2:	3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[6a]2O)(NC[6a])	C(C[6a]C[6a]2)2(CC[6a]N)(OH)	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]2O)(NC[6a])	C(C[6a]C[6a]2)2(CC[6a]N)(OH)	N(C[6a]C[6a]2)(CC[6a]C)	113.4355	0.643	2	113.4355	0.413	2	113.4355	0.413	2	113.4355	0.413	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:4:1:	3:2:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:C-4:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CBr3)(H)	N(CC[6a]C)(OH)	120.2170	0.000	1	120.2170	0.000	1	119.2290	0.518	6	119.2290	0.518	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:4:1:	3:2:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:C-4:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CCl3)(H)	N(CC[6a]C)(OH)	119.6335	0.019	2	119.6335	0.000	2	119.2290	0.518	6	119.2290	0.518	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:4:1:	3:2:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:C-4:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CC[6a]CH)(NO)	C(C[6a]C[6a]2)(CC[6a]N)(CF3)(H)	N(CC[6a]C)(OH)	118.6300	0.324	3	118.6300	0.105	3	119.2290	0.518	6	119.2290	0.518	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:4:1:	3:3:	C[6a]-3:C-4:N-2:	C[5a]-3:C-3:C-4:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CC[5a]CH)(NN)	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	N(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]2)(CC[5a]CH)(NN)	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	N(CC[6a]C)(NC[6a]H)	116.6860	0.000	1	116.6860	0.000	1	116.6860	0.000	1	118.3857	2.423	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:3:4:1:	3:3:	C[6a]-3:C-4:N-2:	C[6a]-3:C-3:C-4:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CC[6a]CH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	N(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]2)(CC[6a]CH)(NN)	C(C[6a]C[6a]2)(CC[6a]N)(CSeHH)(H)	N(CC[6a]C)(NC[6a]H)	119.2355	0.716	2	119.2355	0.513	2	119.2355	0.513	2	118.3857	2.423	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:2:	C[3]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:O-2:	C(C[3]C[3]N[3])(CCHH)(NO)	C(CC[3]N)(CCHH)(H)2	N(CC[3]C)(OH)	C(C[3]C[3]N[3])(CCHH)(NO)	C(CC[3]N)(CCHH)(H)2	N(CC[3]C)(OH)	128.2420	0.522	2	128.2420	0.272	2	128.2420	0.272	2	124.5360	3.877	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CH3)(H)2	N(CC[6a]C)(NC)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CH3)(H)2	N(CC[6a]C)(NC)	124.1240	0.586	3	124.1240	0.343	3	124.4762	0.725	4	124.5360	3.877	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]N[6a])(CCHH)(NN)	C(CC[6a]N)(CH3)(H)2	N(CC[6a]C)(NC)	C(C[6a]C[6a]N[6a])(CCHH)(NN)	C(CC[6a]N)(CH3)(H)2	N(CC[6a]C)(NC)	125.5330	0.000	1	125.5330	0.000	1	124.4762	0.725	4	124.5360	3.877	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]N)(CCHH)(H)2	N(CC[6a]C)(OC)	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]N)(CCHH)(H)2	N(CC[6a]C)(OC)	123.9430	0.000	1	123.9430	0.000	1	123.3405	0.829	6	124.5360	3.877	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]N)(CCHH)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]N)(CCHH)(H)2	N(CC[6a]C)(OH)	122.9240	0.000	1	122.9240	0.000	1	123.3405	0.829	6	124.5360	3.877	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]N)(CH3)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]N)(CH3)(H)2	N(CC[6a]C)(OH)	123.2940	1.095	4	123.2940	1.200	4	123.3405	0.829	6	124.5360	3.877	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:3:	C[5a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:N-3:	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CC[5a]N)(CH3)(H)2	N(CC[5a]C)(NCH)	C(C[5a]C[5a]S[5a])(CCHH)(NN)	C(CC[5a]N)(CH3)(H)2	N(CC[5a]C)(NCH)	127.1320	0.000	1	127.1320	0.000	1	127.1320	0.000	1	124.2681	1.875	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CCHH)(NC)	C(CC[6a]N)(CC3)(H)2	N(CC[6a]C)(CCO)	C(C[6a]C[6a]2)(CCHH)(NC)	C(CC[6a]N)(CC3)(H)2	N(CC[6a]C)(CCO)	124.2715	0.295	2	124.2715	0.087	2	124.1057	0.126	3	124.2681	1.875	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:C-3:	C(C[6a]C[6a]2)(CCHH)(NC)	C(CC[6a]N)(CC3)(H)2	N(CC[6a]C)(CC[6a]O)	C(C[6a]C[6a]2)(CCHH)(NC)	C(CC[6a]N)(CC3)(H)2	N(CC[6a]C)(CC[6a]O)	123.7740	0.000	1	123.7740	0.000	1	124.1057	0.126	3	124.2681	1.875	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCCH)(H)2	N(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCCH)(H)2	N(CC[6a]C)(NC[6a]H)	125.3375	0.853	2	125.3375	0.728	2	124.3300	0.812	8	124.2681	1.875	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCHH)(H)2	N(CC[6a]C)(NCH)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCHH)(H)2	N(CC[6a]C)(NCH)	124.6510	0.000	1	124.6510	0.000	1	124.3300	0.812	8	124.2681	1.875	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCHH)(H)2	N(CC[6a]C)(NHS)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CCHH)(H)2	N(CC[6a]C)(NHS)	122.8740	0.000	1	122.8740	0.000	1	124.3300	0.812	8	124.2681	1.875	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CH3)(H)2	N(CC[6a]C)(NCH)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]N)(CH3)(H)2	N(CC[6a]C)(NCH)	124.1100	0.411	4	124.1100	0.169	4	124.3300	0.812	8	124.2681	1.875	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:S-4:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CHHS)(NN)	C(CC[6a]N)(SCOO)(H)2	N(CC[6a]C)(NCC)	C(C[6a]C[6a]2)(CHHS)(NN)	C(CC[6a]N)(SCOO)(H)2	N(CC[6a]C)(NCC)	121.3960	0.000	1	121.3960	0.000	1	121.3960	0.000	1	124.2681	1.875	13	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	3:4:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:C-4:	C(C[6a]C[6a]2)(CCHH)(NC)	C(CC[6a]N)(CH3)(H)2	N(CC[6a]C)(CCHH)	C(C[6a]C[6a]2)(CCHH)(NC)	C(CC[6a]N)(CH3)(H)2	N(CC[6a]C)(CCHH)	122.2583	2.850	4	122.2583	8.125	4	122.2583	8.125	4	122.2583	8.125	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:1:1:	4:3:	C[6a]-3:C-4:N-2:	C-3:C-4:H-1:H-1:	S-4:C-3:	C(C[6a]C[6a]2)(CCHH)(NS)	C(CC[6a]N)(CH3)(H)2	N(SC[6a]OO)(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(NS)	C(CC[6a]N)(CH3)(H)2	N(SC[6a]OO)(CC[6a]C)	125.8630	0.000	1	125.8630	0.000	1	125.8630	0.000	1	125.8630	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:C-4:C-4:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CCCH)(NN)	C(CC[6a]N)(CH3)2(H)	N(CC[6a]C)(NC)	C(C[6a]C[6a]2)(CCCH)(NN)	C(CC[6a]N)(CH3)2(H)	N(CC[6a]C)(NC)	116.5760	0.000	1	116.5760	0.000	1	116.5760	0.000	1	120.1640	25.747	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:1:	3:2:	C[6a]-3:C-4:N-2:	C-3:C-4:C-4:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CCCH)(NO)	C(CC[6a]N)(CH3)2(H)	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CCCH)(NO)	C(CC[6a]N)(CH3)2(H)	N(CC[6a]C)(OH)	123.7520	0.000	1	123.7520	0.000	1	123.7520	0.000	1	120.1640	25.747	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-4:C-4:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCCH)(NN)	C(CC[6a]N)(CCHH)2(H)	N(CC[6a]C)(NCC)	C(C[6a]C[6a]2)(CCCH)(NN)	C(CC[6a]N)(CCHH)2(H)	N(CC[6a]C)(NCC)	115.5590	0.000	1	115.5590	0.000	1	117.0120	4.222	2	117.0120	4.222	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:1:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-4:C-4:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCCH)(NN)	C(CC[6a]N)(CH3)2(H)	N(CC[6a]C)(NCH)	C(C[6a]C[6a]2)(CCCH)(NN)	C(CC[6a]N)(CH3)2(H)	N(CC[6a]C)(NCH)	118.4650	0.000	1	118.4650	0.000	1	117.0120	4.222	2	117.0120	4.222	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:2:	3:2:	C[6a]-3:C-4:N-2:	C-3:C-4:C-4:S-2:	C-3:N-2:	C(C[6a]C[6a]2)(CCCS)(NN)	C(CC[6a]N)(CH3)2(SC)	N(CC[6a]C)(NC)	C(C[6a]C[6a]2)(CCCS)(NN)	C(CC[6a]N)(CH3)2(SC)	N(CC[6a]C)(NC)	125.1450	0.000	1	125.1450	0.000	1	125.1450	0.000	1	125.1450	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:2:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-4:C-4:C-2:	C-3:N-3:	C(C[6a]C[6a]2)(CC3)(NN)	C(CC[6a]N)(CCHH)(CH3)(CC)	N(CC[6a]C)(NHS)	C(C[6a]C[6a]2)(CC3)(NN)	C(CC[6a]N)(CCHH)(CH3)(CC)	N(CC[6a]C)(NHS)	116.0850	0.000	1	116.0850	0.000	1	116.0850	0.000	1	116.0850	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:3:	3:2:	C[6a]-3:C-4:N-2:	C-3:C-4:C-4:N-3:	C-3:O-2:	C(C[6a]C[6a]2)(CCCN)(NO)	C(CC[6a]N)(CH3)2(NHO)	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CCCN)(NO)	C(CC[6a]N)(CH3)2(NHO)	N(CC[6a]C)(OH)	116.4520	0.000	1	116.4520	0.000	1	116.4520	0.000	1	116.4520	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:4:	3:2:	C[6a]-3:C-4:N-2:	C-3:C-4:C-4:N-4:	C-3:O-2:	C(C[6a]C[6a]2)(CCCN)(NO)	C(CC[6a]N)(CH3)2(NH3)	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CCCN)(NO)	C(CC[6a]N)(CH3)2(NH3)	N(CC[6a]C)(OH)	117.1745	0.558	2	117.1745	0.311	2	117.1745	0.311	2	119.6750	18.913	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:4:	3:2:	C[6a]-3:C-4:N-2:	C-3:S-4:C-4:C-4:	C-3:N-2:	C(C[6a]C[6a]2)(CCCS)(NN)	C(CC[6a]N)(SCOO)(CH3)2	N(CC[6a]C)(NC)	C(C[6a]C[6a]2)(CCCS)(NN)	C(CC[6a]N)(SCOO)(CH3)2	N(CC[6a]C)(NC)	124.6760	0.000	1	124.6760	0.000	1	124.6760	0.000	1	119.6750	18.913	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:4:	3:3:	C[6a]-3:C-4:N-2:	C-3:C-4:C-4:C-4:	C-3:S-3:	C(C[6a]C[6a]2)(CC3)(NS)	C(CC[6a]N)(CH3)3	N(CC[6a]C)(SCO)	C(C[6a]C[6a]2)(CC3)(NS)	C(CC[6a]N)(CH3)3	N(CC[6a]C)(SCO)	116.5682	1.060	5	116.5682	1.124	5	116.5682	1.124	5	116.5682	1.124	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	3:4:4:4:	4:3:	C[6a]-3:C-4:N-2:	C-3:C-4:C-4:C-4:	C-4:C-3:	C(C[6a]C[6a]2)(CC3)(NC)	C(CC[6a]N)(CH3)3	N(CC[6a]CH)(CC[6a]C)	C(C[6a]C[6a]2)(CC3)(NC)	C(CC[6a]N)(CH3)3	N(CC[6a]CH)(CC[6a]C)	119.0340	0.274	3	119.0340	0.075	3	119.0340	0.075	3	119.0340	0.075	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[5a]CH)(CC[6a]N)(H)2	N(CC[6a]C)(NC)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[5a]CH)(CC[6a]N)(H)2	N(CC[6a]C)(NC)	124.9220	0.000	1	124.9220	0.000	1	121.6521	2.812	7	122.8027	4.820	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]CH)(CC[6a]N)(H)2	N(CC[6a]C)(NC)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]CH)(CC[6a]N)(H)2	N(CC[6a]C)(NC)	121.1072	0.938	6	121.1072	0.879	6	121.6521	2.812	7	122.8027	4.820	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]CO)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CCHH)(NO)	C(CC[6a]CO)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	121.6690	0.000	1	121.6690	0.000	1	122.6897	1.428	3	122.8027	4.820	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CCHH)(NO)	C(CN[4]CH)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CCHH)(NO)	C(CN[4]CH)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	122.3960	0.000	1	122.3960	0.000	1	122.6897	1.428	3	122.8027	4.820	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CCHH)(NO)	C(CN[5a]HH)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CCHH)(NO)	C(CN[5a]HH)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	124.0040	0.000	1	124.0040	0.000	1	122.6897	1.428	3	122.8027	4.820	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C[5]-4:C-3:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CC[5]HH)(NN)	C(C[5]O[5]2C)(CC[6a]N)(H)2	N(CC[6a]C)(NC[6a])	C(C[6a]C[6a]2)(CC[5]HH)(NN)	C(C[5]O[5]2C)(CC[6a]N)(H)2	N(CC[6a]C)(NC[6a])	125.1340	0.000	1	125.1340	0.000	1	125.1340	0.000	1	122.8027	4.820	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CC[5]HH)(NO)	C(C[5]C[5,6a]O[5]H)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CC[5]HH)(NO)	C(C[5]C[5,6a]O[5]H)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	124.0900	0.000	1	124.0900	0.000	1	124.0900	0.000	1	122.8027	4.820	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	C[6]-4:C-3:H-1:H-1:	C-3:N-2:	C(C[6a]C[6a]2)(CC[6]HH)(NN)	C(C[6]C[6]2H)(CC[6a]N)(H)2	N(CC[6a]C)(NC[6a])	C(C[6a]C[6a]2)(CC[6]HH)(NN)	C(C[6]C[6]2H)(CC[6a]N)(H)2	N(CC[6a]C)(NC[6a])	126.7310	0.000	2	126.7310	0.000	2	126.7310	0.000	2	122.8027	4.820	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:2:	C[6a]-3:C-4:N-2:	S-4:C-3:H-1:H-1:	C-3:O-2:	C(C[6a]C[6a]2)(CHHS)(NO)	C(SC[6a]OO)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	C(C[6a]C[6a]2)(CHHS)(NO)	C(SC[6a]OO)(CC[6a]N)(H)2	N(CC[6a]C)(OH)	121.2615	0.754	2	121.2615	0.569	2	121.2615	0.569	2	122.8027	4.820	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[5a]C[6a]H)(CC[6a]N)(H)2	N(CC[6a]C)(NHS)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[5a]C[6a]H)(CC[6a]N)(H)2	N(CC[6a]C)(NHS)	124.4910	0.000	1	124.4910	0.000	1	125.0316	2.127	5	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]HO)(CC[6a]N)(H)2	N(CC[6a]C)(NC[6a]H)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]HO)(CC[6a]N)(H)2	N(CC[6a]C)(NC[6a]H)	124.8100	0.000	1	124.8100	0.000	1	125.0316	2.127	5	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]HS)(CC[6a]N)(H)2	N(CC[6a]C)(NCH)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CC[6a]HS)(CC[6a]N)(H)2	N(CC[6a]C)(NCH)	127.5840	0.000	1	127.5840	0.000	1	125.0316	2.127	5	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(C[6a]C[6a]2)(CCHH)(NN)	C(CN[5a]HH)(CC[6a]N)(H)2	N(CC[6a]C)(NCH)	C(C[6a]C[6a]2)(CCHH)(NN)	C(CN[5a]HH)(CC[6a]N)(H)2	N(CC[6a]C)(NCH)	124.1365	0.218	2	124.1365	0.048	2	125.0316	2.127	5	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:S-3:	C(C[6a]C[6a]2)(CCHH)(NS)	C(CC[6a]HO)(CC[6a]N)(H)2	N(CC[6a]C)(SCO)	C(C[6a]C[6a]2)(CCHH)(NS)	C(CC[6a]HO)(CC[6a]N)(H)2	N(CC[6a]C)(SCO)	126.3990	0.000	1	126.3990	0.000	1	126.3990	0.000	1	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	C(C[5]C[5,6a]N[5]H)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	C(C[5]C[5,6a]N[5]H)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	121.1210	1.297	3	121.1210	1.683	3	121.5012	1.197	5	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	C(C[5]N[5]2C)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	C(C[5]N[5]2C)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	121.6600	0.000	1	121.6600	0.000	1	121.5012	1.197	5	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	C[6a]-3:C-4:N-2:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	C(C[5]N[5]O[5]C)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	C(C[5]N[5]O[5]C)(CC[6a]N)(H)2	N(C[6a]C[6a]2)(CC[6a]C)	122.4830	0.000	1	122.4830	0.000	1	121.5012	1.197	5	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	N-3:C-4:N-2:	C-4:C-3:F-1:F-1:	C-3:C-3:	C(NC[6]Zn)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	C(NC[6]Zn)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	110.4990	1.162	2	110.4990	1.351	2	110.2910	25.406	43	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	N-3:C-4:N-2:	C-4:C-3:F-1:F-1:	C-3:C-3:	C(NC[6a]Ag)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	C(NC[6a]Ag)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	108.6230	1.510	2	108.6230	2.281	2	110.2910	25.406	43	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	N-3:C-4:N-2:	C-4:C-3:F-1:F-1:	C-3:C-3:	C(NC[6a]Cu)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	C(NC[6a]Cu)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	108.7348	1.548	29	108.7348	2.397	29	110.2910	25.406	43	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	N-3:C-4:N-2:	C-4:C-3:F-1:F-1:	C-3:C-3:	C(NC[6a]H)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	C(NC[6a]H)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	125.1845	0.276	4	125.1845	0.076	4	110.2910	25.406	43	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	N-3:C-4:N-2:	C-4:C-3:F-1:F-1:	C-3:C-3:	C(NC[6a]Li)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	C(NC[6a]Li)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	107.7700	1.154	4	107.7700	1.333	4	110.2910	25.406	43	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:1:1:	3:3:	N-3:C-4:N-2:	C-4:C-3:F-1:F-1:	C-3:C-3:	C(NC[6a]Zn)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	C(NC[6a]Zn)(CCFF)(NC)	C(CCFF)(CNN)(F)2	N(CCN)2	109.5705	1.578	2	109.5705	2.489	2	110.2910	25.406	43	112.9921	50.200	54	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:2:1:	4:3:	C-3:C-4:N-2:	C-4:C-3:N-2:H-1:	S-4:C-3:	C(CC[6a]2)(CCHN)(NS)	C(CH3)(CCN)(NN)(H)	N(SC[6a]OO)(CCC)	C(CC[6a]2)(CCHN)(NS)	C(CH3)(CCN)(NN)(H)	N(SC[6a]OO)(CCC)	112.9380	0.000	1	112.9380	0.000	1	112.9380	0.000	1	112.9380	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	3:4:2:	4:3:3:1:	3:3:	C[5]-3:C-4:N-2:	C-4:C-3:C-3:H-1:	C-3:N-3:	C(C[5]C[5]S[5])(CCCH)(NN)	C(CC[6a]CH)(CC[5]N)(COO)(H)	N(CC[5]C)(NCS)	C(C[5]C[5]S[5])(CCCH)(NN)	C(CC[6a]CH)(CC[5]N)(COO)(H)	N(CC[5]C)(NCS)	123.7850	0.000	1	123.7850	0.000	1	123.7850	0.000	1	123.7850	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	2:3:1:1:	4:3:	C-4:N-2:O-1:	O-2:C-3:H-1:H-1:	C-4:C-3:	C(CHHO)(NC)(O)	C(OC[6a])(CNO)(H)2	N(CCHH)(CCO)	C(CHHO)(NC)(O)	C(OC[6a])(CNO)(H)2	N(CCHH)(CCO)	117.8060	0.675	2	117.8060	0.455	2	117.8060	0.455	2	117.8060	0.455	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	2:3:	C-4:N-2:H-1:	C-3:F-1:F-1:F-1:	N-2:C-3:	C(CF3)(NN)(H)	C(CHN)(F)3	N(NC[5])(CCH)	C(CF3)(NN)(H)	C(CHN)(F)3	N(NC[5])(CCH)	119.5757	2.266	3	119.5757	5.133	3	119.5757	5.133	3	117.8405	15.465	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	2:3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	O-2:C-3:	C(CH3)(NO)(O)	C(CNO)(H)3	N(OC[6a])(CCO)	C(CH3)(NO)(O)	C(CNO)(H)3	N(OC[6a])(CCO)	112.6350	0.000	1	112.6350	0.000	1	112.6350	0.000	1	117.8405	15.465	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	3:1:	C-4:N-2:H-1:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(NH)(H)	C(CHN)(H)3	N(CCH)(H)	C(CH3)(NH)(H)	C(CHN)(H)3	N(CCH)(H)	130.0060	0.000	1	130.0060	0.000	1	130.0060	0.000	1	123.8050	76.905	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	3:1:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(NH)(O)	C(CNO)(H)3	N(CCO)(H)	C(CH3)(NH)(O)	C(CNO)(H)3	N(CCO)(H)	117.6040	0.000	1	117.6040	0.000	1	117.6040	0.000	1	123.8050	76.905	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	3:3:	C-4:N-2:Cl-1:	C-3:F-1:F-1:F-1:	C-3:N-3:	C(CF3)(NN)(Cl)	C(CClN)(F)3	N(CClC)(NCH)	C(CF3)(NN)(Cl)	C(CClN)(F)3	N(CClC)(NCH)	119.2200	0.000	1	119.2200	0.000	1	119.2200	0.000	1	116.5474	10.019	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	3:3:	C-4:N-2:H-1:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(NN)(H)	C(CHN)(H)3	N(NC[6a]H)(CCH)	C(CH3)(NN)(H)	C(CHN)(H)3	N(NC[6a]H)(CCH)	120.5530	1.656	2	120.5530	2.742	2	120.5530	2.742	2	116.5474	10.019	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	3:3:	C-4:N-2:O-1:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(CF3)(NC)(O)	C(CNO)(F)3	N(CN[5a]N)(CCO)	C(CF3)(NC)(O)	C(CNO)(F)3	N(CN[5a]N)(CCO)	113.1550	0.000	1	113.1550	0.000	1	113.1550	0.000	1	116.5474	10.019	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	3:3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(NC)(O)	C(CNO)(H)3	N(CCO)(CNN)	C(CH3)(NC)(O)	C(CNO)(H)3	N(CCO)(CNN)	113.5120	0.000	1	113.5120	0.000	1	114.2733	0.456	3	116.5474	10.019	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	3:3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(NC)(O)	C(CNO)(H)3	N(CC[6a]C)(CCO)	C(CH3)(NC)(O)	C(CNO)(H)3	N(CC[6a]C)(CCO)	114.6540	0.206	2	114.6540	0.043	2	114.2733	0.456	3	116.5474	10.019	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	3:3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-3:P-3:	C(CH3)(NP)(O)	C(CNO)(H)3	N(CCO)(PCC)	C(CH3)(NP)(O)	C(CNO)(H)3	N(CCO)(PCC)	116.0780	0.000	1	116.0780	0.000	1	116.0780	0.000	1	116.5474	10.019	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:H-1:	C-3:H-1:H-1:H-1:	P-4:C-3:	C(CH3)(NP)(H)	C(CHN)(H)3	N(PPdOO)(CCH)	C(CH3)(NP)(H)	C(CHN)(H)3	N(PPdOO)(CCH)	112.8880	0.000	1	112.8880	0.000	1	112.8880	0.000	1	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	As-4:C-3:	C(CCl3)(NAs)(O)	C(CNO)(Cl)3	N(AsC[6a]3)(CCO)	C(CCl3)(NAs)(O)	C(CNO)(Cl)3	N(AsC[6a]3)(CCO)	113.1440	0.000	1	113.1440	0.000	1	113.1440	0.000	1	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	P-4:C-3:	C(CCl3)(NP)(O)	C(CNO)(Cl)3	N(PC[6a]3)(CCO)	C(CCl3)(NP)(O)	C(CNO)(Cl)3	N(PC[6a]3)(CCO)	113.1740	0.000	1	113.1740	0.000	1	114.4145	3.078	2	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:Cl-1:Cl-1:Cl-1:	P-4:C-3:	C(CCl3)(NP)(O)	C(CNO)(Cl)3	N(PNNO)(CCO)	C(CCl3)(NP)(O)	C(CNO)(Cl)3	N(PNNO)(CCO)	115.6550	0.000	1	115.6550	0.000	1	114.4145	3.078	2	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:Cl-1:H-1:H-1:	P-4:C-3:	C(CClHH)(NP)(O)	C(CNO)(Cl)(H)2	N(PNNO)(CCO)	C(CClHH)(NP)(O)	C(CNO)(Cl)(H)2	N(PNNO)(CCO)	111.1620	0.000	1	111.1620	0.000	1	111.1620	0.000	1	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:F-1:F-1:F-1:	P-4:C-3:	C(CF3)(NP)(O)	C(CNO)(F)3	N(PNNO)(CCO)	C(CF3)(NP)(O)	C(CNO)(F)3	N(PNNO)(CCO)	113.1060	0.000	1	113.1060	0.000	1	113.1060	0.000	1	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NC)(O)	C(CNO)(H)3	N(CCCH)(CCO)	C(CH3)(NC)(O)	C(CNO)(H)3	N(CCCH)(CCO)	117.3800	0.000	1	117.3800	0.000	1	110.2165	175.306	15	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NC)(O)	C(CNO)(H)3	N(CCHH)(CCO)	C(CH3)(NC)(O)	C(CNO)(H)3	N(CCHH)(CCO)	116.0170	0.000	1	116.0170	0.000	1	110.2165	175.306	15	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NC)(O)	C(CNO)(H)3	N(CC[6]CH)(CCO)	C(CH3)(NC)(O)	C(CNO)(H)3	N(CC[6]CH)(CCO)	116.6840	0.000	1	116.6840	0.000	1	110.2165	175.306	15	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NC)(O)	C(CNO)(H)3	N(CC[6a]CH)(CCO)	C(CH3)(NC)(O)	C(CNO)(H)3	N(CC[6a]CH)(CCO)	116.6600	0.379	2	116.6600	0.144	2	110.2165	175.306	15	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NC)(O)	C(CNO)(H)3	N(CH3)(CCO)	C(CH3)(NC)(O)	C(CNO)(H)3	N(CH3)(CCO)	106.9846	15.420	10	106.9846	237.762	10	110.2165	175.306	15	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:O-1:	C-3:H-1:H-1:H-1:	S-4:C-3:	C(CH3)(NS)(O)	C(CNO)(H)3	N(SC[6a]OO)(CCO)	C(CH3)(NS)(O)	C(CNO)(H)3	N(SC[6a]OO)(CCO)	114.1780	0.738	2	114.1780	0.545	2	114.1780	0.545	2	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:1:1:1:	4:3:	C-4:N-2:S-1:	C-3:H-1:H-1:H-1:	S-4:C-3:	C(CH3)(NS)(S)	C(CNS)(H)3	N(SO3)(CCS)	C(CH3)(NS)(S)	C(CNS)(H)3	N(SO3)(CCS)	117.6670	0.000	1	117.6670	0.000	1	117.6670	0.000	1	111.6000	111.264	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:H-1:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(NN)(H)	C(CHN)(CNO)(H)2	N(CCH)(NCH)	C(CCHH)(NN)(H)	C(CHN)(CNO)(H)2	N(CCH)(NCH)	119.3320	0.000	1	119.3320	0.000	1	119.3320	0.000	1	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:H-1:	C-3:N-3:H-1:H-1:	N-3:C-3:	C(CHHN)(NN)(H)	C(CHN)(NCH)(H)2	N(NC[6]H)(CCH)	C(CHHN)(NN)(H)	C(CHN)(NCH)(H)2	N(NC[6]H)(CCH)	119.8730	0.674	3	119.8730	0.454	3	119.8730	0.454	3	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:H-1:	C[6,6]-3:C-3:H-1:H-1:	S-3:C-3:	C(CC[6,6]HH)(NS)(H)	C(C[6,6]C[3x6]C[6,6])(CHN)(H)2	N(SC[6a]O)(CCH)	C(CC[6,6]HH)(NS)(H)	C(C[6,6]C[3x6]C[6,6])(CHN)(H)2	N(SC[6a]O)(CCH)	122.3670	0.000	1	122.3670	0.000	1	122.3670	0.000	1	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:H-1:	C[6a]-3:C-3:F-1:F-1:	N-3:C-3:	C(CC[6a]FF)(NN)(H)	C(C[6a]C[6a]2)(CHN)(F)2	N(NC[6a]H)(CCH)	C(CC[6a]FF)(NN)(H)	C(C[6a]C[6a]2)(CHN)(F)2	N(NC[6a]H)(CCH)	118.6310	0.000	1	118.6310	0.000	1	118.6310	0.000	1	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:H-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]HH)(NC[6a])(H)	C(C[6a]C[6a]2)(CHN)(H)2	N(C[6a]C[6a]2)(CCH)	C(CC[6a]HH)(NC[6a])(H)	C(C[6a]C[6a]2)(CHN)(H)2	N(C[6a]C[6a]2)(CCH)	124.7170	0.000	1	124.7170	0.000	1	124.7170	0.000	1	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:H-1:	C[6a]-3:C-3:H-1:H-1:	N-3:C-3:	C(CC[6a]HH)(NN)(H)	C(C[6a]C[6a]2)(CHN)(H)2	N(NC[6a]H)(CCH)	C(CC[6a]HH)(NN)(H)	C(C[6a]C[6a]2)(CHN)(H)2	N(NC[6a]H)(CCH)	120.7895	0.136	2	120.7895	0.019	2	120.7895	0.019	2	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:N-3:	C(CN[6a]HH)(NN)(H)	C(N[6a]C[6a,6a]2)(CHN)(H)2	N(CCH)(NCH)	C(CN[6a]HH)(NN)(H)	C(N[6a]C[6a,6a]2)(CHN)(H)2	N(CCH)(NCH)	118.9040	0.000	1	118.9040	0.000	1	118.9040	0.000	1	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]HH)(NC[6a])(O)	C(C[6a]C[6a]2)(CNO)(H)2	N(C[6a]C[6a,6a]C[6a])(CCO)	C(CC[6a]HH)(NC[6a])(O)	C(C[6a]C[6a]2)(CNO)(H)2	N(C[6a]C[6a,6a]C[6a])(CCO)	114.9110	0.000	1	114.9110	0.000	1	115.0160	1.097	3	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]HH)(NC[6a])(O)	C(C[6a]C[6a]2)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	C(CC[6a]HH)(NC[6a])(O)	C(C[6a]C[6a]2)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	116.1120	0.000	1	116.1120	0.000	1	115.0160	1.097	3	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]HH)(NC[6a])(O)	C(C[6a]C[6a]2)(CNO)(H)2	N(C[6a]C[6a]N[6a])(CCO)	C(CC[6a]HH)(NC[6a])(O)	C(C[6a]C[6a]2)(CNO)(H)2	N(C[6a]C[6a]N[6a])(CCO)	114.0250	0.000	1	114.0250	0.000	1	115.0160	1.097	3	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	3:3:	C-4:N-2:O-1:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CN[5]HH)(NC[6a])(O)	C(N[5]C[5]2)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	C(CN[5]HH)(NC[6a])(O)	C(N[5]C[5]2)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	112.3830	0.000	1	112.3830	0.000	1	112.3830	0.000	1	118.7557	11.281	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	C-3:C-3:F-1:H-1:	C-4:C-3:	C(CCFH)(NC)(O)	C(CNO)2(F)(H)	N(CCHH)(CCO)	C(CCFH)(NC)(O)	C(CNO)2(F)(H)	N(CCHH)(CCO)	116.3920	0.120	2	116.3920	0.014	2	116.3920	0.014	2	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	C-3:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NC)(O)	C(CCS)(CNO)(H)2	N(CHHS)(CCO)	C(CCHH)(NC)(O)	C(CCS)(CNO)(H)2	N(CHHS)(CCO)	113.9947	0.445	4	113.9947	0.198	4	113.9947	0.198	4	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(NC)(O)	C(CNO)(NCC)(H)2	N(CCHH)(CCO)	C(CHHN)(NC)(O)	C(CNO)(NCC)(H)2	N(CCHH)(CCO)	115.8790	0.000	1	115.8790	0.000	1	116.4472	2.659	4	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(NC)(O)	C(CNO)(NCH)(H)2	N(CC3)(CCO)	C(CHHN)(NC)(O)	C(CNO)(NCH)(H)2	N(CC3)(CCO)	114.3980	0.000	1	114.3980	0.000	1	116.4472	2.659	4	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(NC)(O)	C(CNO)(NCH)(H)2	N(CCCH)(CCO)	C(CHHN)(NC)(O)	C(CNO)(NCH)(H)2	N(CCCH)(CCO)	117.8790	0.000	1	117.8790	0.000	1	116.4472	2.659	4	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(NC)(O)	C(CNO)(NCH)(H)2	N(CH3)(CCO)	C(CHHN)(NC)(O)	C(CNO)(NCH)(H)2	N(CH3)(CCO)	117.6330	0.000	1	117.6330	0.000	1	116.4472	2.659	4	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	C[5a]-3:C-3:H-1:H-1:	S-4:C-3:	C(CC[5a]HH)(NS)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	N(SC[6a]2O)(CCO)	C(CC[5a]HH)(NS)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	N(SC[6a]2O)(CCO)	110.9440	0.000	1	110.9440	0.000	1	110.9440	0.000	1	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	N(CH3)(CCO)	C(CC[6a]HH)(NC)(O)	C(C[6a]C[6a]2)(CNO)(H)2	N(CH3)(CCO)	115.5790	0.000	1	115.5790	0.000	1	115.5790	0.000	1	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	C[6a]-3:C-3:H-1:H-1:	C[4]-4:C-3:	C(CC[6a]HH)(NC[4])(O)	C(C[6a]C[6a]2)(CNO)(H)2	N(C[4]C[4,6]C[4]H)(CCO)	C(CC[6a]HH)(NC[4])(O)	C(C[6a]C[6a]2)(CNO)(H)2	N(C[4]C[4,6]C[4]H)(CCO)	116.2120	0.000	1	116.2120	0.000	1	116.2120	0.000	1	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(NC)(O)	C(NC[6a]C)(CNO)(H)2	N(CC[6a]CH)(CCO)	C(CHHN)(NC)(O)	C(NC[6a]C)(CNO)(H)2	N(CC[6a]CH)(CCO)	117.2850	0.000	1	117.2850	0.000	1	117.7360	0.407	2	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	N-3:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(NC)(O)	C(NC[6a]H)(CNO)(H)2	N(CCHH)(CCO)	C(CHHN)(NC)(O)	C(NC[6a]H)(CNO)(H)2	N(CCHH)(CCO)	118.1870	0.000	1	118.1870	0.000	1	117.7360	0.407	2	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(NC)(O)	C(N[5]C[5]2)(CNO)(H)2	N(CC3)(CCO)	C(CN[5]HH)(NC)(O)	C(N[5]C[5]2)(CNO)(H)2	N(CC3)(CCO)	114.3050	0.000	1	114.3050	0.000	1	114.3050	0.000	1	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:1:1:	4:3:	C-4:N-2:O-1:	N[6a]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[6a]HH)(NC)(O)	C(N[6a]C[6a]2)(CNO)(H)2	N(CC[6a]HH)(CCO)	C(CN[6a]HH)(NC)(O)	C(N[6a]C[6a]2)(CNO)(H)2	N(CC[6a]HH)(CCO)	115.8020	0.000	1	115.8020	0.000	1	115.8020	0.000	1	115.4627	3.500	17	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:2:1:	4:3:	C-4:N-2:O-1:	C-3:C-3:C-2:H-1:	C-4:C-3:	C(CCCH)(NC)(O)	C(CNO)2(CN)(H)	N(CH3)(CCO)	C(CCCH)(NC)(O)	C(CNO)2(CN)(H)	N(CH3)(CCO)	115.7770	0.000	1	115.7770	0.000	1	115.7770	0.000	1	115.7770	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:3:1:	3:3:	C-4:N-2:O-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:	C(CC[6a]2H)(NC[6a])(O)	C(C[6a]C[6a]2)2(CNO)(H)	N(C[6a]C[6a]2)(CCO)	C(CC[6a]2H)(NC[6a])(O)	C(C[6a]C[6a]2)2(CNO)(H)	N(C[6a]C[6a]2)(CCO)	116.0300	0.000	1	116.0300	0.000	1	116.0300	0.000	1	116.0300	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:3:1:	4:3:	C-4:N-2:N-1:	C-3:N-3:N-3:Cl-1:	C-4:C-3:	C(CClNN)(NC)(N)	C(CNN)(NOO)2(Cl)	N(CH3)(CCN)	C(CClNN)(NC)(N)	C(CNN)(NOO)2(Cl)	N(CH3)(CCN)	115.1390	0.000	1	115.1390	0.000	1	115.1390	0.000	1	115.1390	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:3:2:	3:3:	C-4:N-2:H-1:	C[5a]-3:C[6a]-3:C-3:O-2:	C[6a]-3:C-3:	C(CC[5a]C[6a]O)(NC[6a])(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	N(C[6a]C[6a]2)(CCH)	C(CC[5a]C[6a]O)(NC[6a])(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	N(C[6a]C[6a]2)(CCH)	126.7190	0.000	1	126.7190	0.000	1	126.7190	0.000	1	126.7190	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:3:3:	3:3:	C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6a]-3:C-3:	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)(CNO)	N(C[6a]C[6a]2)(CCH)	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)(CNO)	N(C[6a]C[6a]2)(CCH)	125.3760	0.000	1	125.3760	0.000	1	124.1903	2.578	3	124.1903	2.578	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:3:3:	3:3:	C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6a]-3:C-3:	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)2	N(C[6a]C[6a]2)(CCH)	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)2	N(C[6a]C[6a]2)(CCH)	123.5975	1.746	2	123.5975	3.048	2	124.1903	2.578	3	124.1903	2.578	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:3:3:	4:3:	C-4:N-2:H-1:	C-3:N-3:N-3:N-3:	C-4:C-3:	C(CN3)(NC)(H)	C(CHN)(NOO)3	N(CCHH)(CCH)	C(CN3)(NC)(H)	C(CHN)(NOO)3	N(CCHH)(CCH)	117.3270	0.000	1	117.3270	0.000	1	117.3270	0.000	1	120.5850	21.229	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:3:3:	4:3:	C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-3:C-3:	C-4:C-3:	C(CC[6a]2C)(NC)(H)	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	N(CCCH)(CCH)	C(CC[6a]2C)(NC)(H)	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	N(CCCH)(CCH)	123.8430	0.000	1	123.8430	0.000	1	123.8430	0.000	1	120.5850	21.229	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:4:1:	3:2:	C-4:N-2:Cl-1:	C[6a]-3:C-3:C-4:H-1:	C-3:O-2:	C(CC[6a]CH)(NO)(Cl)	C(C[6a]C[6a]2)(CClN)(CF3)(H)	N(CClC)(OH)	C(CC[6a]CH)(NO)(Cl)	C(C[6a]C[6a]2)(CClN)(CF3)(H)	N(CClC)(OH)	121.7240	0.000	1	121.7240	0.000	1	121.7240	0.000	1	121.7240	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:3:4:3:	3:3:	C-4:N-2:O-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C[6a]-3:C-3:	C(CC[6a]2C)(NC[6a])(O)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	N(C[6a]C[6a,6a]C[6a])(CCO)	C(CC[6a]2C)(NC[6a])(O)	C(C[6a]C[6a]2)2(CC[5a]HH)(CNO)	N(C[6a]C[6a,6a]C[6a])(CCO)	115.6920	0.000	1	115.6920	0.000	1	115.6920	0.000	1	115.6920	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:4:2:1:	3:2:	C-4:N-2:Cl-1:	C-3:C-4:O-2:H-1:	C-3:O-2:	C(CCHO)(NO)(Cl)	C(CClN)(CH3)(OC)(H)	N(CClC)(OH)	C(CCHO)(NO)(Cl)	C(CClN)(CH3)(OC)(H)	N(CClC)(OH)	119.8370	0.000	1	119.8370	0.000	1	119.8370	0.000	1	119.8370	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:4:3:1:	3:2:	C-4:N-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:N-2:	C(CC[6a]CH)(NN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	N(CCO)(NC)	C(CC[6a]CH)(NN)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	N(CCO)(NC)	114.5030	0.000	1	114.5030	0.000	1	114.5030	0.000	1	114.5030	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:4:3:1:	4:3:	C-4:N-2:O-1:	C[6a]-3:C-4:C-3:H-1:	C-4:C-3:	C(CC[6a]CH)(NC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	N(CCHH)(CCO)	C(CC[6a]CH)(NC)(O)	C(C[6a]C[6a]2)(CH3)(CNO)(H)	N(CCHH)(CCO)	115.6630	0.000	1	115.6630	0.000	1	115.6630	0.000	1	115.1660	0.494	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:4:3:1:	4:3:	C-4:N-2:O-1:	N[5]-3:C-4:C-3:H-1:	C-4:C-3:	C(CN[5]CH)(NC)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	N(CCHP)(CCO)	C(CN[5]CH)(NC)(O)	C(N[5]C[5]2)(CCHH)(CNO)(H)	N(CCHP)(CCO)	114.6690	0.000	1	114.6690	0.000	1	114.6690	0.000	1	115.1660	0.494	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:4:3:2:	3:3:	C-4:N-2:S-1:	C[6]-3:C-4:C-3:O-2:	C[6a]-3:C-3:	C(CC[6]CO)(NC[6a])(S)	C(C[6]N[6]2)(CH3)(CNS)(OH)	N(C[6a]C[6a]2)(CCS)	C(CC[6]CO)(NC[6a])(S)	C(C[6]N[6]2)(CH3)(CNS)(OH)	N(C[6a]C[6a]2)(CCS)	114.0660	0.000	1	114.0660	0.000	1	114.0660	0.000	1	114.0660	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:4:3:3:	3:3:	C-4:N-2:H-1:	C[6a]-3:C-4:C-3:C-3:	C-3:N-3:	C(CC[6a]CC)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	N(CCH)(NHS)	C(CC[6a]CC)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	N(CCH)(NHS)	120.1740	0.000	1	120.1740	0.000	1	120.1740	0.000	1	121.6340	4.263	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:4:3:3:	3:3:	C-4:N-2:H-1:	C[6a]-3:C-4:C-3:C-3:	C[6a]-3:C-3:	C(CC[6a]CC)(NC[6a])(H)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	N(C[6a]C[6a]2)(CCH)	C(CC[6a]CC)(NC[6a])(H)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	N(C[6a]C[6a]2)(CCH)	123.0940	0.000	1	123.0940	0.000	1	123.0940	0.000	1	121.6340	4.263	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:4:4:3:	3:3:	C-4:N-2:H-1:	C[6a]-3:C-4:C-4:C-3:	N[5]-3:C-3:	C(CC[6a]CC)(NN[5])(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	N(N[5]C[5]2)(CCH)	C(CC[6a]CC)(NN[5])(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	N(N[5]C[5]2)(CCH)	120.9320	0.000	1	120.9320	0.000	1	120.9320	0.000	1	117.7510	20.238	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	3:4:4:3:	3:3:	C-4:N-2:O-1:	C[5]-3:C-4:C-4:C-3:	C[6a]-3:C-3:	C(CC[5]CC)(NC[6a])(O)	C(C[5]N[5]2)(CH3)2(CNO)	N(C[6a]C[6a]2)(CCO)	C(CC[5]CC)(NC[6a])(O)	C(C[5]N[5]2)(CH3)2(CNO)	N(C[6a]C[6a]2)(CCO)	114.5700	0.000	1	114.5700	0.000	1	114.5700	0.000	1	117.7510	20.238	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:1:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(NH)(O)	C(CCHH)(CNO)(H)2	N(CCO)(H)	C(CCHH)(NH)(O)	C(CCHH)(CNO)(H)2	N(CCO)(H)	116.5710	0.000	1	116.5710	0.000	1	116.5710	0.000	1	115.0545	4.600	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:1:	C-4:N-2:O-1:	N-4:C-3:H-1:H-1:	C-3:H-1:	C(CHHN)(NH)(O)	C(NC3)(CNO)(H)2	N(CCO)(H)	C(CHHN)(NH)(O)	C(NC3)(CNO)(H)2	N(CCO)(H)	113.5380	0.000	1	113.5380	0.000	1	113.5380	0.000	1	115.0545	4.600	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:2:	C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(NO)(H)	C(CCHH)(CHN)(H)2	N(CCH)(OH)	C(CCHH)(NO)(H)	C(CCHH)(CHN)(H)2	N(CCH)(OH)	126.5490	0.000	1	126.5490	0.000	1	126.5490	0.000	1	115.7342	47.706	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:2:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-3:N-2:	C(CCHH)(NN)(O)	C(CCHH)(CNO)(H)2	N(CCO)(NC)	C(CCHH)(NN)(O)	C(CCHH)(CNO)(H)2	N(CCO)(NC)	118.7440	0.000	1	118.7440	0.000	1	114.6275	33.891	2	115.7342	47.706	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:2:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-3:N-2:	C(CCHH)(NN)(O)	C(CCHH)(CNO)(H)2	N(CCO)(NN)	C(CCHH)(NN)(O)	C(CCHH)(CNO)(H)2	N(CCO)(NN)	110.5110	0.000	1	110.5110	0.000	1	114.6275	33.891	2	115.7342	47.706	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:2:	C-4:N-2:O-1:	N-4:C-3:H-1:H-1:	C-3:N-2:	C(CHHN)(NN)(O)	C(NC3)(CNO)(H)2	N(CCO)(NC)	C(CHHN)(NN)(O)	C(NC3)(CNO)(H)2	N(CCO)(NC)	111.4335	0.729	2	111.4335	0.531	2	111.4335	0.531	2	115.7342	47.706	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	N(CCH)(NCH)	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	N(CCH)(NCH)	121.0252	0.690	12	121.0252	0.476	12	120.9210	0.577	13	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(NN)(H)	C(CCHO)(CHN)(H)2	N(CCH)(NHS)	C(CCHH)(NN)(H)	C(CCHO)(CHN)(H)2	N(CCH)(NHS)	119.6710	0.000	1	119.6710	0.000	1	120.9210	0.577	13	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	N(NC[6]H)(CCH)	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	N(NC[6]H)(CCH)	120.2205	0.264	2	120.2205	0.070	2	120.9262	0.765	4	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	N(NC[6a]H)(CCH)	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	N(NC[6a]H)(CCH)	121.2910	0.000	1	121.2910	0.000	1	120.9262	0.765	4	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(NN)(H)	C(CH3)(CHN)(H)2	N(NC[6]H)(CCH)	C(CCHH)(NN)(H)	C(CH3)(CHN)(H)2	N(NC[6]H)(CCH)	121.9730	0.000	1	121.9730	0.000	1	120.9262	0.765	4	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C[5]-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[5]HH)(NN)(H)	C(C[5]C[5,5,6]C[5]H)(CHN)(H)2	N(NC[6a]H)(CCH)	C(CC[5]HH)(NN)(H)	C(C[5]C[5,5,6]C[5]H)(CHN)(H)2	N(NC[6a]H)(CCH)	119.8190	0.000	1	119.8190	0.000	1	119.2182	0.461	4	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C[5]-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2C)(CHN)(H)2	N(NC[6a]H)(CCH)	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2C)(CHN)(H)2	N(NC[6a]H)(CCH)	118.4380	0.000	1	118.4380	0.000	1	119.2182	0.461	4	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C[5]-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2H)(CHN)(H)2	N(NC[6a]H)(CCH)	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2H)(CHN)(H)2	N(NC[6a]H)(CCH)	119.3080	0.631	2	119.3080	0.398	2	119.2182	0.461	4	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C[6]-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[6]HH)(NN)(H)	C(C[6]C[5,6]C[6]H)(CHN)(H)2	N(NC[6a]H)(CCH)	C(CC[6]HH)(NN)(H)	C(C[6]C[5,6]C[6]H)(CHN)(H)2	N(NC[6a]H)(CCH)	120.5540	0.000	1	120.5540	0.000	1	120.4140	5.344	7	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C[6]-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[6]HH)(NN)(H)	C(C[6]C[6,6a]C[6]H)(CHN)(H)2	N(NC[6a]H)(CCH)	C(CC[6]HH)(NN)(H)	C(C[6]C[6,6a]C[6]H)(CHN)(H)2	N(NC[6a]H)(CCH)	123.3960	1.301	2	123.3960	1.693	2	120.4140	5.344	7	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C[6]-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[6]HH)(NN)(H)	C(C[6]C[6]2C)(CHN)(H)2	N(NC[6a]H)(CCH)	C(CC[6]HH)(NN)(H)	C(C[6]C[6]2C)(CHN)(H)2	N(NC[6a]H)(CCH)	119.3890	0.444	2	119.3890	0.197	2	120.4140	5.344	7	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:H-1:	C[6]-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[6]HH)(NN)(H)	C(C[6]N[5,6]C[6]H)(CHN)(H)2	N(NC[6a]H)(CCH)	C(CC[6]HH)(NN)(H)	C(C[6]N[5,6]C[6]H)(CHN)(H)2	N(NC[6a]H)(CCH)	118.3870	1.433	2	118.3870	2.052	2	120.4140	5.344	7	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(NC)(O)	C(CCHH)(CNO)(H)2	N(CCO)(CNS)	C(CCHH)(NC)(O)	C(CCHH)(CNO)(H)2	N(CCO)(CNS)	113.1630	0.000	1	113.1630	0.000	1	113.1630	0.000	1	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:O-1:	C[3x6]-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[3x6]HH)(NN)(O)	C(C[3x6]C[6,6]3)(CNO)(H)2	N(NSnC)(CCO)	C(CC[3x6]HH)(NN)(O)	C(C[3x6]C[6,6]3)(CNO)(H)2	N(NSnC)(CCO)	114.9370	0.000	1	114.9370	0.000	1	114.9370	0.000	1	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:O-1:	C[6]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6]HH)(NC[6a])(O)	C(C[6]C[6,6a]N[6]H)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	C(CC[6]HH)(NC[6a])(O)	C(C[6]C[6,6a]N[6]H)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	115.1710	0.000	1	115.1710	0.000	1	115.1710	0.000	1	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:O-1:	N-4:C-3:H-1:H-1:	C-3:C-3:	C(CHHN)(NC)(O)	C(NReCC)(CNO)(H)2	N(CC[6a]H)(CCO)	C(CHHN)(NC)(O)	C(NReCC)(CNO)(H)2	N(CC[6a]H)(CCO)	115.2200	0.000	1	115.2200	0.000	1	115.2200	0.000	1	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	3:3:	C-4:N-2:S-1:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(NC)(S)	C(CCHH)(CNS)(H)2	N(CCS)2	C(CCHH)(NC)(S)	C(CCHH)(CNS)(H)2	N(CCS)2	119.4700	0.000	1	119.4700	0.000	1	119.4700	0.000	1	119.8003	5.571	33	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:Cl-1:H-1:	C[6]-4:C-3:	C(CClCH)(NC[6])(O)	C(CCHH)(CNO)(Cl)(H)	N(C[6]C[6]O[6]H)(CCO)	C(CClCH)(NC[6])(O)	C(CCHH)(CNO)(Cl)(H)	N(C[6]C[6]O[6]H)(CCO)	115.3770	0.000	1	115.3770	0.000	1	115.3770	0.000	1	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NC)(O)	C(CCHH)(CNO)(H)2	N(CCCH)(CCO)	C(CCHH)(NC)(O)	C(CCHH)(CNO)(H)2	N(CCCH)(CCO)	116.8310	0.000	1	116.8310	0.000	1	116.7266	0.110	7	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NC)(O)	C(CCHH)(CNO)(H)2	N(CCHH)(CCO)	C(CCHH)(NC)(O)	C(CCHH)(CNO)(H)2	N(CCHH)(CCO)	117.2960	0.000	1	117.2960	0.000	1	116.7266	0.110	7	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NC)(O)	C(CCHN)(CNO)(H)2	N(CC[6a]CH)(CCO)	C(CCHH)(NC)(O)	C(CCHN)(CNO)(H)2	N(CC[6a]CH)(CCO)	116.3440	0.000	1	116.3440	0.000	1	116.7266	0.110	7	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NC)(O)	C(CC[5]HH)(CNO)(H)2	N(CCHH)(CCO)	C(CCHH)(NC)(O)	C(CC[5]HH)(CNO)(H)2	N(CCHH)(CCO)	116.7677	0.009	3	116.7677	0.000	3	116.7266	0.110	7	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NC)(O)	C(CHHN)(CNO)(H)2	N(CCCH)(CCO)	C(CCHH)(NC)(O)	C(CHHN)(CNO)(H)2	N(CCCH)(CCO)	116.3120	0.000	1	116.3120	0.000	1	116.7266	0.110	7	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(NC)(O)	C(C[5]C[5]2H)(CNO)(H)2	N(CCHH)(CCO)	C(CC[5]HH)(NC)(O)	C(C[5]C[5]2H)(CNO)(H)2	N(CCHH)(CCO)	115.1170	0.000	1	115.1170	0.000	1	115.4625	0.239	2	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(NC)(O)	C(C[5]C[5]O[5]H)(CNO)(H)2	N(CC[6a]CH)(CCO)	C(CC[5]HH)(NC)(O)	C(C[5]C[5]O[5]H)(CNO)(H)2	N(CC[6a]CH)(CCO)	115.8080	0.000	1	115.8080	0.000	1	115.4625	0.239	2	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	C[6]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[6]HH)(NC)(O)	C(C[6]C[6]2H)(CNO)(H)2	N(CC3)(CCO)	C(CC[6]HH)(NC)(O)	C(C[6]C[6]2H)(CNO)(H)2	N(CC3)(CCO)	116.7380	0.000	1	116.7380	0.000	1	116.7380	0.000	1	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(NC)(O)	C(NH3)(CNO)(H)2	N(CCHH)(CCO)	C(CHHN)(NC)(O)	C(NH3)(CNO)(H)2	N(CCHH)(CCO)	114.7680	0.000	1	114.7680	0.000	1	114.1225	0.833	2	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	N-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHN)(NC)(O)	C(NH3)(CNO)(H)2	N(CC[6a]CC)(CCO)	C(CHHN)(NC)(O)	C(NH3)(CNO)(H)2	N(CC[6a]CC)(CCO)	113.4770	0.000	1	113.4770	0.000	1	114.1225	0.833	2	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:O-1:	P-4:C-3:H-1:H-1:	C-4:C-3:	C(CHHP)(NC)(O)	C(PC[6a]2O)(CNO)(H)2	N(CCHH)(CCO)	C(CHHP)(NC)(O)	C(PC[6a]2O)(CNO)(H)2	N(CCHH)(CCO)	114.7490	0.000	1	114.7490	0.000	1	114.7490	0.000	1	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:1:1:	4:3:	C-4:N-2:S-1:	C[6]-4:C-3:H-1:H-1:	C[6]-4:C-3:	C(CC[6]HH)(NC[6])(S)	C(C[6]C[6]2H)(CNS)(H)2	N(C[6]C[5,6]C[6]H)(CCS)	C(CC[6]HH)(NC[6])(S)	C(C[6]C[6]2H)(CNS)(H)2	N(C[6]C[5,6]C[6]H)(CCS)	119.9770	0.000	1	119.9770	0.000	1	119.9770	0.000	1	116.2065	2.195	15	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:2:1:	3:2:	C-4:N-2:O-1:	C-4:C-3:N-2:H-1:	C-3:N-2:	C(CCHN)(NN)(O)	C(CCCH)(CNO)(NS)(H)	N(CCO)(NH)	C(CCHN)(NN)(O)	C(CCCH)(CNO)(NS)(H)	N(CCO)(NH)	116.1830	0.000	1	116.1830	0.000	1	116.1830	0.000	1	116.1830	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:2:1:	3:3:	C-4:N-2:H-1:	C-4:C-3:O-2:H-1:	N-3:C-3:	C(CCHO)(NN)(H)	C(CCHO)(CHN)(OH)(H)	N(NC[6a]H)(CCH)	C(CCHO)(NN)(H)	C(CCHO)(CHN)(OH)(H)	N(NC[6a]H)(CCH)	120.4660	0.000	1	120.4660	0.000	1	120.4660	0.000	1	118.0050	12.113	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:2:1:	3:3:	C-4:N-2:O-1:	C-4:C-3:N-2:H-1:	C-3:N-3:	C(CCHN)(NN)(O)	C(CH3)(CNO)(NS)(H)	N(CCO)(NHH)	C(CCHN)(NN)(O)	C(CH3)(CNO)(NS)(H)	N(CCO)(NHH)	115.5440	0.000	1	115.5440	0.000	1	115.5440	0.000	1	118.0050	12.113	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:2:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:N-2:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NC)(H)	N(CCCH)(CCO)	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NC)(H)	N(CCCH)(CCO)	113.0550	0.000	1	113.0550	0.000	1	113.0550	0.000	1	114.9310	2.650	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:2:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(NC)(O)	C(CCHO)(CNO)(OH)(H)	N(CCCH)(CCO)	C(CCHO)(NC)(O)	C(CCHO)(CNO)(OH)(H)	N(CCCH)(CCO)	115.9690	0.000	1	115.9690	0.000	1	115.8690	0.020	2	114.9310	2.650	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:2:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:O-2:H-1:	C-4:C-3:	C(CCHO)(NC)(O)	C(CH3)(CNO)(OH)(H)	N(CCCH)(CCO)	C(CCHO)(NC)(O)	C(CH3)(CNO)(OH)(H)	N(CCCH)(CCO)	115.7690	0.000	1	115.7690	0.000	1	115.8690	0.020	2	114.9310	2.650	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	3:2:	C-4:N-2:H-1:	C-4:C-3:C-3:H-1:	C-3:O-2:	C(CCCH)(NO)(H)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	N(CCH)(OC)	C(CCCH)(NO)(H)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	N(CCH)(OC)	127.5860	0.000	1	127.5860	0.000	1	127.5860	0.000	1	127.5860	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	3:3:	C-4:N-2:H-1:	C-4:C-3:N-3:H-1:	C-3:S-3:	C(CCHN)(NS)(H)	C(CC3)(CHN)(NHS)(H)	N(CCH)(SCO)	C(CCHN)(NS)(H)	C(CC3)(CHN)(NHS)(H)	N(CCH)(SCO)	121.6805	0.531	2	121.6805	0.282	2	121.6805	0.282	2	121.6805	0.282	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCC)(H)	N(CCCH)(CCO)	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCC)(H)	N(CCCH)(CCO)	116.0330	0.000	1	116.0330	0.000	1	116.6406	1.593	9	116.1977	2.275	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCH)(H)	N(CCCH)(CCO)	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NCH)(H)	N(CCCH)(CCO)	115.5265	0.098	2	115.5265	0.010	2	116.6406	1.593	9	116.1977	2.275	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NHH)(H)	N(CCCH)(CCO)	C(CCHN)(NC)(O)	C(CCCH)(CNO)(NHH)(H)	N(CCCH)(CCO)	115.5070	0.000	1	115.5070	0.000	1	116.6406	1.593	9	116.1977	2.275	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CCHO)(CNO)(NCH)(H)	N(CCCH)(CCO)	C(CCHN)(NC)(O)	C(CCHO)(CNO)(NCH)(H)	N(CCCH)(CCO)	118.4980	0.000	1	118.4980	0.000	1	116.6406	1.593	9	116.1977	2.275	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CC[5a]CC)(CNO)(NCH)(H)	N(CCCH)(CCO)	C(CCHN)(NC)(O)	C(CC[5a]CC)(CNO)(NCH)(H)	N(CCCH)(CCO)	115.7590	0.000	1	115.7590	0.000	1	116.6406	1.593	9	116.1977	2.275	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	N(CCCH)(CCO)	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	N(CCCH)(CCO)	117.9740	0.000	1	117.9740	0.000	1	116.6406	1.593	9	116.1977	2.275	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	N(CH3)(CCO)	C(CCHN)(NC)(O)	C(CC[6a]HH)(CNO)(NCH)(H)	N(CH3)(CCO)	118.2500	0.000	1	118.2500	0.000	1	116.6406	1.593	9	116.1977	2.275	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	4:3:	C-4:N-2:O-1:	C-4:C-3:N-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CH3)(CNO)(NHH)(H)	N(CCCH)(CCO)	C(CCHN)(NC)(O)	C(CH3)(CNO)(NHH)(H)	N(CCCH)(CCO)	116.6910	0.000	1	116.6910	0.000	1	116.6406	1.593	9	116.1977	2.275	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:1:	4:3:	C-4:N-2:O-1:	N-4:C-3:C-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(NH3)(CNO)2(H)	N(CCHH)(CCO)	C(CCHN)(NC)(O)	C(NH3)(CNO)2(H)	N(CCHH)(CCO)	114.2050	0.546	2	114.2050	0.298	2	114.2050	0.298	2	116.1977	2.275	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:3:3:3:	4:3:	C-4:N-2:O-1:	C-4:C-3:C-3:N-3:	C-4:C-3:	C(CCCN)(NC)(O)	C(CC[6a]HH)(CCH)(CNO)(NCH)	N(CC[6a]CH)(CCO)	C(CCCN)(NC)(O)	C(CC[6a]HH)(CCH)(CNO)(NCH)	N(CC[6a]CH)(CCO)	116.5895	0.128	2	116.5895	0.016	2	116.5895	0.016	2	116.5895	0.016	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	3:1:	C-4:N-2:O-1:	C-4:N-4:C-3:H-1:	C-3:H-1:	C(CCHN)(NH)(O)	C(CCHH)(NH3)(CNO)(H)	N(CCO)(H)	C(CCHN)(NH)(O)	C(CCHH)(NH3)(CNO)(H)	N(CCO)(H)	115.6320	0.307	2	115.6320	0.094	2	115.6320	0.094	2	115.6320	0.094	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	3:2:	C-4:N-2:H-1:	B[5,5]-4:C[6]-4:C-3:H-1:	C-3:O-2:	C(CB[5,5]C[6]H)(NO)(H)	C(B[5,5]N[5,5]O[5]2)(C[6]C[6]2H)(CHN)(H)	N(CCH)(OH)	C(CB[5,5]C[6]H)(NO)(H)	C(B[5,5]N[5,5]O[5]2)(C[6]C[6]2H)(CHN)(H)	N(CCH)(OH)	121.2910	0.000	1	121.2910	0.000	1	121.2910	0.000	1	123.5067	24.153	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	3:2:	C-4:N-2:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:O-2:	C(CC[6]CH)(NO)(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	N(CCH)(OH)	C(CC[6]CH)(NO)(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	N(CCH)(OH)	124.6145	6.399	2	124.6145	40.942	2	124.6145	40.942	2	123.5067	24.153	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	3:3:	C-4:N-2:H-1:	C-4:C-4:C-3:H-1:	C-3:N-3:	C(CCCH)(NN)(H)	C(CH3)2(CHN)(H)	N(CCH)(NCC)	C(CCCH)(NN)(H)	C(CH3)2(CHN)(H)	N(CCH)(NCC)	119.1930	0.000	1	119.1930	0.000	1	119.1930	0.000	1	120.8885	5.749	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	3:3:	C-4:N-2:H-1:	C-4:C-4:C-3:H-1:	N-3:C-3:	C(CCCH)(NN)(H)	C(CH3)2(CHN)(H)	N(NC[6a]H)(CCH)	C(CCCH)(NN)(H)	C(CH3)2(CHN)(H)	N(NC[6a]H)(CCH)	122.5840	0.000	1	122.5840	0.000	1	122.5840	0.000	1	120.8885	5.749	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(NC)(O)	C(CCCH)(CH3)(CNO)(H)	N(CC[6a]CH)(CCO)	C(CCCH)(NC)(O)	C(CCCH)(CH3)(CNO)(H)	N(CC[6a]CH)(CCO)	118.0560	0.000	1	118.0560	0.000	1	116.7545	3.388	2	115.3599	1.532	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(NC)(O)	C(CCHH)(CCHN)(CNO)(H)	N(CC[6a]HH)(CCO)	C(CCCH)(NC)(O)	C(CCHH)(CCHN)(CNO)(H)	N(CC[6a]HH)(CCO)	115.4530	0.000	1	115.4530	0.000	1	116.7545	3.388	2	115.3599	1.532	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	4:3:	C-4:N-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CCHH)(NH3)(CNO)(H)	N(CC3)(CCO)	C(CCHN)(NC)(O)	C(CCHH)(NH3)(CNO)(H)	N(CC3)(CCO)	114.6740	0.000	1	114.6740	0.000	1	114.8440	0.108	4	115.3599	1.532	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	4:3:	C-4:N-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CCHH)(NH3)(CNO)(H)	N(CCCH)(CCO)	C(CCHN)(NC)(O)	C(CCHH)(NH3)(CNO)(H)	N(CCCH)(CCO)	115.0475	0.394	2	115.0475	0.155	2	114.8440	0.108	4	115.3599	1.532	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	4:3:	C-4:N-2:O-1:	C-4:N-4:C-3:H-1:	C-4:C-3:	C(CCHN)(NC)(O)	C(CHHO)(NH3)(CNO)(H)	N(CCCH)(CCO)	C(CCHN)(NC)(O)	C(CHHO)(NH3)(CNO)(H)	N(CCCH)(CCO)	114.6070	0.000	1	114.6070	0.000	1	114.8440	0.108	4	115.3599	1.532	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:1:	4:3:	C-4:N-2:O-1:	P-4:P-4:C-3:H-1:	C-4:C-3:	C(CHPP)(NC)(O)	C(PO3)2(CNO)(H)	N(CCCH)(CCO)	C(CHPP)(NC)(O)	C(PO3)2(CNO)(H)	N(CCCH)(CCO)	114.6340	0.000	1	114.6340	0.000	1	114.6340	0.000	1	115.3599	1.532	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:2:	4:3:	C-4:N-2:H-1:	C-4:C-4:C-3:S-2:	C-4:C-3:	C(CCCS)(NC)(H)	C(CH3)2(CHN)(SS)	N(CCHH)(CCH)	C(CCCS)(NC)(H)	C(CH3)2(CHN)(SS)	N(CCHH)(CCH)	124.3400	0.209	2	124.3400	0.044	2	124.3400	0.044	2	124.3400	0.044	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(NC)(O)	C(CH3)2(CNO)(NCH)	N(CC3)(CCO)	C(CCCN)(NC)(O)	C(CH3)2(CNO)(NCH)	N(CC3)(CCO)	115.5710	0.461	2	115.5710	0.213	2	116.6820	3.809	3	116.6820	3.809	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:3:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-3:N-3:	C-4:C-3:	C(CCCN)(NC)(O)	C(CH3)2(CNO)(NCH)	N(CCCH)(CCO)	C(CCCN)(NC)(O)	C(CH3)2(CNO)(NCH)	N(CCCH)(CCO)	118.9040	0.000	1	118.9040	0.000	1	116.6820	3.809	3	116.6820	3.809	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:4:3:	3:2:	C-4:N-2:H-1:	C-4:C-4:C-4:C-3:	C-3:O-2:	C(CC3)(NO)(H)	C(CCHH)2(CHHN)(CHN)	N(CCH)(OH)	C(CC3)(NO)(H)	C(CCHH)2(CHHN)(CHN)	N(CCH)(OH)	122.3460	0.000	1	122.3460	0.000	1	122.1485	0.260	4	122.1485	0.260	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:4:3:	3:2:	C-4:N-2:H-1:	C-4:C-4:C-4:C-3:	C-3:O-2:	C(CC3)(NO)(H)	C(CHHN)(CH3)2(CHN)	N(CCH)(OH)	C(CC3)(NO)(H)	C(CHHN)(CH3)2(CHN)	N(CCH)(OH)	122.0827	0.603	3	122.0827	0.364	3	122.1485	0.260	4	122.1485	0.260	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:4:3:	3:3:	C-4:N-2:O-1:	C[5,6]-4:C-4:C-4:C-3:	C[6]-3:C-3:	C(CC[5,6]CC)(NC[6])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	N(C[6]C[6]2)(CCO)	C(CC[5,6]CC)(NC[6])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	N(C[6]C[6]2)(CCO)	114.9630	0.000	1	114.9630	0.000	1	114.9630	0.000	1	114.9630	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:1:	4:4:4:3:	4:3:	C-4:N-2:O-1:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(NC)(O)	C(CH3)3(CNO)	N(CCCH)(CCO)	C(CC3)(NC)(O)	C(CH3)3(CNO)	N(CCCH)(CCO)	115.9910	0.000	1	115.9910	0.000	1	115.9910	0.000	1	115.9910	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	2:4:3:1:	3:3:	C-4:N-2:O-2:	S-2:C-4:C-3:H-1:	C-3:S-3:	C(CCHS)(NS)(OC)	C(SC[6a])(CCHH)(CNO)(H)	N(CCO)(SCO)	C(CCHS)(NS)(OC)	C(SC[6a])(CCHH)(CNO)(H)	N(CCO)(SCO)	129.7060	0.000	1	129.7060	0.000	1	129.7060	0.000	1	129.7060	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	2:3:	C-4:O-2:N-2:	C-3:H-1:H-1:H-1:	N-2:C-3:	C(CH3)(OSi)(NN)	C(CNO)(H)3	N(NC[5])(CCO)	C(CH3)(OSi)(NN)	C(CNO)(H)3	N(NC[5])(CCO)	119.9890	0.000	1	119.9890	0.000	1	119.9890	0.000	1	119.9890	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	3:1:	C-4:N-2:N-2:	C-3:Cl-1:Cl-1:Cl-1:	C-3:H-1:	C(CCl3)(NC)(NH)	C(CNN)(Cl)3	N(CCN)(H)	C(CCl3)(NC)(NH)	C(CNN)(Cl)3	N(CCN)(H)	122.7820	0.524	8	122.7820	0.275	8	122.7820	0.275	8	123.0742	3.763	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	3:1:	C-4:N-2:N-2:	C-3:F-1:F-1:F-1:	C-3:H-1:	C(CF3)(NC)(NH)	C(CNN)(F)3	N(CCN)(H)	C(CF3)(NC)(NH)	C(CNN)(F)3	N(CCN)(H)	121.5025	0.197	2	121.5025	0.039	2	121.5025	0.039	2	123.0742	3.763	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	3:1:	C-4:N-2:O-2:	C-3:Cl-1:Cl-1:Cl-1:	C-3:H-1:	C(CCl3)(NH)(OC)	C(CNO)(Cl)3	N(CCO)(H)	C(CCl3)(NH)(OC)	C(CNO)(Cl)3	N(CCO)(H)	128.5550	0.000	1	128.5550	0.000	1	128.5550	0.000	1	123.0742	3.763	11	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	3:2:	C-4:N-2:O-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(NO)(OC)	C(CNO)(H)3	N(CCO)(OH)	C(CH3)(NO)(OC)	C(CNO)(H)3	N(CCO)(OH)	126.6750	0.000	1	126.6750	0.000	1	126.6750	0.000	1	121.9230	16.943	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	3:2:	C-4:O-2:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(CH3)(OSi)(NN)	C(CNO)(H)3	N(CCO)(NC)	C(CH3)(OSi)(NN)	C(CNO)(H)3	N(CCO)(NC)	119.5470	0.119	2	119.5470	0.014	2	119.5470	0.014	2	121.9230	16.943	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	3:3:	C-4:C-2:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(CC)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CH3)(CC)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	118.4450	0.000	1	118.4450	0.000	1	118.4450	0.000	1	112.9486	17.476	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	3:3:	C-4:N-2:N-2:	C-3:Cl-1:Cl-1:Cl-1:	C-3:C-3:	C(CCl3)(NC)(NH)	C(CNN)(Cl)3	N(CC[6a]N)(CCN)	C(CCl3)(NC)(NH)	C(CNN)(Cl)3	N(CC[6a]N)(CCN)	109.9567	0.415	8	109.9567	0.173	8	109.9567	0.173	8	112.9486	17.476	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	3:3:	C-4:N-2:N-2:	C-3:F-1:F-1:F-1:	C-3:C-3:	C(CF3)(NC)(NH)	C(CNN)(F)3	N(CC[6a]N)(CCN)	C(CF3)(NC)(NH)	C(CNN)(F)3	N(CC[6a]N)(CCN)	109.6405	0.009	2	109.6405	0.000	2	109.6405	0.000	2	112.9486	17.476	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	3:3:	C-4:N-2:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(NCu)(NC)	C(CNN)(H)3	N(CCN)2	C(CH3)(NCu)(NC)	C(CNN)(H)3	N(CCN)2	114.9560	0.000	1	114.9560	0.000	1	114.9560	0.000	1	112.9486	17.476	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	3:3:	C-4:O-2:N-2:	C-3:F-1:F-1:F-1:	C-3:N-3:	C(CF3)(OSi)(NN)	C(CNO)(F)3	N(CCO)(NCC)	C(CF3)(OSi)(NN)	C(CNO)(F)3	N(CCO)(NCC)	118.7103	0.370	4	118.7103	0.137	4	118.7103	0.137	4	112.9486	17.476	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	4:3:	C-4:N-2:N-2:	C-3:H-1:H-1:H-1:	S-4:C-3:	C(CH3)(NPt)(NS)	C(CNN)(H)3	N(SC[6a]2Pt)(CCN)	C(CH3)(NPt)(NS)	C(CNN)(H)3	N(SC[6a]2Pt)(CCN)	115.0490	0.000	1	115.0490	0.000	1	115.0490	0.000	1	119.8980	24.073	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	4:3:	C-4:N-2:O-2:	C-3:H-1:H-1:H-1:	S-4:C-3:	C(CH3)(NS)(OC)	C(CNO)(H)3	N(SC[6a]OO)(CCO)	C(CH3)(NS)(OC)	C(CNO)(H)3	N(SC[6a]OO)(CCO)	130.3180	0.000	1	130.3180	0.000	1	130.3180	0.000	1	119.8980	24.073	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(OCu)(NC)	C(CNO)(H)3	N(CC[6]HH)(CCO)	C(CH3)(OCu)(NC)	C(CNO)(H)3	N(CC[6]HH)(CCO)	116.5890	0.000	1	116.5890	0.000	1	116.5890	0.000	1	119.8980	24.073	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:N-2:	C-3:H-1:H-1:H-1:	P-4:C-3:	C(CH3)(OCo)(NP)	C(CNO)(H)3	N(PC[6a]2Co)(CCO)	C(CH3)(OCo)(NP)	C(CNO)(H)3	N(PC[6a]2Co)(CCO)	119.0620	0.000	1	119.0620	0.000	1	119.3325	0.039	4	119.8980	24.073	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:N-2:	C-3:H-1:H-1:H-1:	P-4:C-3:	C(CH3)(ONi)(NP)	C(CNO)(H)3	N(PC[6a]2Ni)(CCO)	C(CH3)(ONi)(NP)	C(CNO)(H)3	N(PC[6a]2Ni)(CCO)	119.3100	0.000	1	119.3100	0.000	1	119.3325	0.039	4	119.8980	24.073	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:N-2:	C-3:H-1:H-1:H-1:	P-4:C-3:	C(CH3)(ONi)(NP)	C(CNO)(H)3	N(PNiCC)(CCO)	C(CH3)(ONi)(NP)	C(CNO)(H)3	N(PNiCC)(CCO)	119.5090	0.000	1	119.5090	0.000	1	119.3325	0.039	4	119.8980	24.073	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:1:1:1:	4:3:	C-4:O-2:N-2:	C-3:H-1:H-1:H-1:	P-4:C-3:	C(CH3)(ORh)(NP)	C(CNO)(H)3	N(PC[6a]2Rh)(CCO)	C(CH3)(ORh)(NP)	C(CNO)(H)3	N(PC[6a]2Rh)(CCO)	119.4490	0.000	1	119.4490	0.000	1	119.3325	0.039	4	119.8980	24.073	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:2:3:1:	3:3:	C-4:N-2:O-2:	C[6a]-3:S-2:C-3:H-1:	C-3:S-3:	C(CC[6a]HS)(NS)(OC)	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	N(CCO)(SCO)	C(CC[6a]HS)(NS)(OC)	C(C[6a]C[6a]2)(SC[6a])(CNO)(H)	N(CCO)(SCO)	127.4350	0.000	1	127.4350	0.000	1	127.4350	0.000	1	127.4350	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:1:1:	3:3:	C-4:N-2:O-2:	N[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CN[5]HH)(NC[6a])(ONi)	C(N[5]C[5]2)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	C(CN[5]HH)(NC[6a])(ONi)	C(N[5]C[5]2)(CNO)(H)2	N(C[6a]C[6a]2)(CCO)	115.9145	0.667	2	115.9145	0.445	2	115.9145	0.445	2	118.5050	25.873	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:1:1:	3:3:	C-4:N-2:O-2:	N[5a]-3:C-3:H-1:H-1:	C-3:C-3:	C(CN[5a]HH)(NC)(OC)	C(N[5a]C[5a]2)(CNO)(H)2	N(CCC)(CCO)	C(CN[5a]HH)(NC)(OC)	C(N[5a]C[5a]2)(CNO)(H)2	N(CCC)(CCO)	126.1120	0.000	1	126.1120	0.000	1	126.1120	0.000	1	118.5050	25.873	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:1:1:	3:3:	C-4:O-2:N-2:	C[5a]-3:C-3:H-1:H-1:	N-3:C-3:	C(CC[5a]HH)(OZn)(NN)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	N(NZnC)(CCO)	C(CC[5a]HH)(OZn)(NN)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	N(NZnC)(CCO)	116.0790	0.000	1	116.0790	0.000	1	116.0790	0.000	1	118.5050	25.873	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:1:1:	4:3:	C-4:N-2:N-2:	C[6a]-3:C-3:H-1:H-1:	S-4:C-3:	C(CC[6a]HH)(NS)2	C(C[6a]C[6a]2)(CNN)(H)2	N(SC[6a]CO)(CCN)	C(CC[6a]HH)(NS)2	C(C[6a]C[6a]2)(CNN)(H)2	N(SC[6a]CO)(CCN)	112.8980	0.000	1	112.8980	0.000	1	119.9535	99.560	2	121.7214	46.546	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:1:1:	4:3:	C-4:N-2:N-2:	C[6a]-3:C-3:H-1:H-1:	S-4:C-3:	C(CC[6a]HH)(NS)2	C(C[6a]C[6a]2)(CNN)(H)2	N(SC[6a]OO)(CCN)	C(CC[6a]HH)(NS)2	C(C[6a]C[6a]2)(CNN)(H)2	N(SC[6a]OO)(CCN)	127.0090	0.000	1	127.0090	0.000	1	119.9535	99.560	2	121.7214	46.546	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:1:1:	4:3:	C-4:N-2:O-2:	C[6a]-3:C-3:H-1:H-1:	S-4:C-3:	C(CC[6a]HH)(NS)(OC)	C(C[6a]C[6a]2)(CNO)(H)2	N(SC[6a]OO)(CCO)	C(CC[6a]HH)(NS)(OC)	C(C[6a]C[6a]2)(CNO)(H)2	N(SC[6a]OO)(CCO)	124.8010	6.734	2	124.8010	45.353	2	124.8010	45.353	2	121.7214	46.546	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:1:1:	4:3:	C-4:N-2:S-2:	C[6a]-3:C-3:H-1:H-1:	S-4:C-3:	C(CC[6a]HH)(NS)(SC)	C(C[6a]C[6a]2)(CNS)(H)2	N(SC[6a]OO)(CCS)	C(CC[6a]HH)(NS)(SC)	C(C[6a]C[6a]2)(CNS)(H)2	N(SC[6a]OO)(CCS)	129.2240	0.000	1	129.2240	0.000	1	129.2240	0.000	1	121.7214	46.546	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:1:1:	4:3:	C-4:O-2:N-2:	C-3:N-3:H-1:H-1:	C-4:C-3:	C(CHHN)(OIn)(NC)	C(CNO)(NCC)(H)2	N(CC[6a]HH)(CCO)	C(CHHN)(OIn)(NC)	C(CNO)(NCC)(H)2	N(CC[6a]HH)(CCO)	116.6585	1.259	2	116.6585	1.586	2	116.6585	1.586	2	121.7214	46.546	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:3:1:	3:1:	C-4:N-2:N-2:	C-3:N-3:N-3:Cl-1:	C-3:Cl-1:	C(CClNN)(NCl)(NN)	C(CNN)(NOO)2(Cl)	N(CCN)(Cl)	C(CClNN)(NCl)(NN)	C(CNN)(NOO)2(Cl)	N(CCN)(Cl)	115.3995	0.415	2	115.3995	0.172	2	115.3995	0.172	2	115.3995	0.172	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:3:1:	3:2:	C-4:N-2:N-2:	C-3:N-3:N-3:Cl-1:	C-3:N-2:	C(CClNN)(NCl)(NN)	C(CNN)(NOO)2(Cl)	N(CCN)(NC)	C(CClNN)(NCl)(NN)	C(CNN)(NOO)2(Cl)	N(CCN)(NC)	121.2850	0.806	2	121.2850	0.650	2	121.2850	0.650	2	121.2850	0.650	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:3:1:	3:3:	C-4:N-2:O-2:	C[6a]-3:N-3:C-3:H-1:	C-3:S-3:	C(CC[6a]HN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	N(CCO)(SCO)	C(CC[6a]HN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]H)(CNO)(H)	N(CCO)(SCO)	129.8600	0.000	1	129.8600	0.000	1	129.8600	0.000	1	129.8600	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:3:4:3:	3:3:	C-4:N-2:O-2:	C[6a]-3:N-3:C-4:C-3:	C-3:S-3:	C(CC[6a]CN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	N(CCO)(SCO)	C(CC[6a]CN)(NS)(OC)	C(C[6a]C[6a]2)(NC[6a]O)(CH3)(CNO)	N(CCO)(SCO)	131.4320	0.000	1	131.4320	0.000	1	131.4320	0.000	1	131.4320	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:4:3:1:	3:3:	C-4:N-2:O-2:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:S-3:	C(CC[6a]C[6]H)(NS)(OC)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CNO)(H)	N(CCO)(SCO)	C(CC[6a]C[6]H)(NS)(OC)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CNO)(H)	N(CCO)(SCO)	129.6195	0.260	2	129.6195	0.067	2	129.6195	0.067	2	129.6195	0.067	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:4:3:1:	4:3:	C-4:N-2:O-2:	C[6a]-3:C-4:C-3:H-1:	S-4:C-3:	C(CC[6a]CH)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	N(SCOO)(CCO)	C(CC[6a]CH)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]CH)(CNO)(H)	N(SCOO)(CCO)	129.5860	0.000	1	129.5860	0.000	1	129.5860	0.000	1	129.5860	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	3:4:3:2:	4:3:	C-4:N-2:O-2:	C[6a]-3:C-4:C-3:O-2:	S-4:C-3:	C(CC[6a]CO)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	N(SCOO)(CCO)	C(CC[6a]CO)(NS)(OC)	C(C[6a]C[6a]2)(CC[6a]HO)(CNO)(OH)	N(SCOO)(CCO)	132.5500	0.000	1	132.5500	0.000	1	132.5500	0.000	1	132.5500	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:3:1:1:	3:1:	C-4:O-2:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(OSn)(NH)	C(CSnHH)(CNO)(H)2	N(CCO)(H)	C(CCHH)(OSn)(NH)	C(CSnHH)(CNO)(H)2	N(CCO)(H)	117.7980	0.000	1	117.7980	0.000	1	117.7980	0.000	1	117.7980	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:3:1:1:	3:3:	C-4:N-2:O-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(NC)(OC)	C(CH3)(CNO)(H)2	N(CCN)(CCO)	C(CCHH)(NC)(OC)	C(CH3)(CNO)(H)2	N(CCN)(CCO)	128.2320	0.000	1	128.2320	0.000	1	128.2320	0.000	1	125.4438	2.470	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:3:1:1:	3:3:	C-4:N-2:S-2:	C[3]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[3]HH)(NC[6a])(SC)	C(C[3]C[6a]C[3]N[3])(CNS)(H)2	N(C[6a]C[6a]2)(CCS)	C(CC[3]HH)(NC[6a])(SC)	C(C[3]C[6a]C[3]N[3])(CNS)(H)2	N(C[6a]C[6a]2)(CCS)	124.8330	0.000	1	124.8330	0.000	1	124.8330	0.000	1	125.4438	2.470	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:3:1:1:	3:3:	C-4:N-2:S-2:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[5]HH)(NC[6a])(SC)	C(C[5]C[6a]N[5]2)(CNS)(H)2	N(C[6a]C[6a]2)(CCS)	C(CC[5]HH)(NC[6a])(SC)	C(C[5]C[6a]N[5]2)(CNS)(H)2	N(C[6a]C[6a]2)(CCS)	124.7010	0.386	2	124.7010	0.149	2	124.7180	0.075	3	125.4438	2.470	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:3:1:1:	3:3:	C-4:N-2:S-2:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[5]HH)(NC[6a])(SC)	C(C[5]C[6a]N[5]O[5])(CNS)(H)2	N(C[6a]C[6a]2)(CCS)	C(CC[5]HH)(NC[6a])(SC)	C(C[5]C[6a]N[5]O[5])(CNS)(H)2	N(C[6a]C[6a]2)(CCS)	124.7520	0.000	1	124.7520	0.000	1	124.7180	0.075	3	125.4438	2.470	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:3:1:1:	4:3:	C-4:N-2:O-2:	C-4:C-3:Br-1:H-1:	S-4:C-3:	C(CBrCH)(NS)(OC)	C(CCHN)(CNO)(Br)(H)	N(SC[6a]OO)(CCO)	C(CBrCH)(NS)(OC)	C(CCHN)(CNO)(Br)(H)	N(SC[6a]OO)(CCO)	131.0010	0.000	1	131.0010	0.000	1	131.0010	0.000	1	130.8125	0.071	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:3:1:1:	4:3:	C-4:N-2:O-2:	C[3]-4:C-3:Br-1:H-1:	S-4:C-3:	C(CC[3]BrH)(NS)(OC)	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	N(SC[6a]OO)(CCO)	C(CC[3]BrH)(NS)(OC)	C(C[3]C[3]N[3]H)(CNO)(Br)(H)	N(SC[6a]OO)(CCO)	130.6240	0.000	1	130.6240	0.000	1	130.6240	0.000	1	130.8125	0.071	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:4:3:1:	3:3:	C-4:N-2:O-2:	C-4:C-4:C-3:H-1:	C-3:S-3:	C(CCCH)(NS)(OC)	C(CC[6a]CH)(CCHH)(CNO)(H)	N(CCO)(SCO)	C(CCCH)(NS)(OC)	C(CC[6a]CH)(CCHH)(CNO)(H)	N(CCO)(SCO)	131.4070	0.000	1	131.4070	0.000	1	130.5990	0.585	3	130.5990	0.585	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:4:3:1:	3:3:	C-4:N-2:O-2:	C-4:C-4:C-3:H-1:	C-3:S-3:	C(CCCH)(NS)(OC)	C(CC[6a]HO)(CH3)(CNO)(H)	N(CCO)(SCO)	C(CCCH)(NS)(OC)	C(CC[6a]HO)(CH3)(CNO)(H)	N(CCO)(SCO)	130.1950	0.436	2	130.1950	0.190	2	130.5990	0.585	3	130.5990	0.585	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:4:4:3:	3:3:	C-4:O-2:N-2:	C-4:C-4:C-4:C-3:	C-3:C-3:	C(CC3)(OPt)(NC)	C(CH3)3(CNO)	N(CN[6]S)(CCO)	C(CC3)(OPt)(NC)	C(CH3)3(CNO)	N(CN[6]S)(CCO)	115.5895	0.043	2	115.5895	0.002	2	115.0756	0.391	5	115.0756	0.391	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:2:	4:4:4:3:	3:3:	C-4:O-2:N-2:	C-4:C-4:C-4:C-3:	C-3:C-3:	C(CC3)(ORh)(NC)	C(CH3)3(CNO)	N(CN[5]S)(CCO)	C(CC3)(ORh)(NC)	C(CH3)3(CNO)	N(CN[5]S)(CCO)	114.7330	0.584	3	114.7330	0.341	3	115.0756	0.391	5	115.0756	0.391	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:3:	3:3:1:1:	3:3:	C-4:N-2:N-3:	C[5a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[5a]HH)(NC[6a])(NCH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	C(CC[5a]HH)(NC[6a])(NCH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	124.1952	0.505	5	124.1952	0.255	5	124.1952	0.255	5	124.5840	1.111	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:3:	3:3:1:1:	3:3:	C-4:N-2:N-3:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]HH)(NC[6a])(NCS)	C(C[6a]C[6a]2)(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	C(CC[6a]HH)(NC[6a])(NCS)	C(C[6a]C[6a]2)(CNN)(H)2	N(C[6a]C[6a]2)(CCN)	126.5280	0.000	1	126.5280	0.000	1	126.5280	0.000	1	124.5840	1.111	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:3:	3:3:3:1:	3:3:	C-4:N-2:N-3:	C[6a]-3:N-3:C-3:H-1:	C[6a]-3:C-3:	C(CC[6a]HN)(NC[6a])(NCH)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	N(C[6a]C[6a]2)(CCN)	C(CC[6a]HN)(NC[6a])(NCH)	C(C[6a]C[6a]2)(NC[6a]H)(CNN)(H)	N(C[6a]C[6a]2)(CCN)	124.0463	0.644	4	124.0463	0.415	4	124.0463	0.415	4	124.0463	0.415	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:1:1:1:	3:3:	C-4:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(CC[5]HH)(NC[6a])(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	C(CC[5]HH)(NC[6a])(CH3)	C(CCN)(H)3	N(C[6a]C[6a]2)(CCC)	125.5060	0.000	1	125.5060	0.000	1	125.5060	0.000	1	117.3801	38.600	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:1:1:1:	3:3:	C[5]-4:N-2:C-4:	C-3:F-1:F-1:F-1:	C[6a]-3:C-3:	C(C[5]C[5]2Ru)(NC[6a])(CF3)	C(CC[5]N)(F)3	N(C[6a]C[6a]2)(CC[5]C)	C(C[5]C[5]2Ru)(NC[6a])(CF3)	C(CC[5]N)(F)3	N(C[6a]C[6a]2)(CC[5]C)	112.8083	0.235	4	112.8083	0.055	4	112.8083	0.055	4	117.3801	38.600	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:1:1:1:	3:3:	C[5]-4:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[5]C[5]2Fe)(NC[6a])(CH3)	C(CC[5]N)(H)3	N(C[6a]C[6a]2)(CC[5]C)	C(C[5]C[5]2Fe)(NC[6a])(CH3)	C(CC[5]N)(H)3	N(C[6a]C[6a]2)(CC[5]C)	123.9010	0.000	1	123.9010	0.000	1	123.9010	0.000	1	117.3801	38.600	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:1:1:1:	3:3:	C[5]-4:N-2:C-4:	C-3:H-1:H-1:H-1:	N[5a]-3:C-3:	C(C[5]C[5]2Fe)(NN[5a])(CH3)	C(CC[5]N)(H)3	N(N[5a]C[5a]2)(CC[5]C)	C(C[5]C[5]2Fe)(NN[5a])(CH3)	C(CC[5]N)(H)3	N(N[5a]C[5a]2)(CC[5]C)	113.2320	0.000	1	113.2320	0.000	1	113.2320	0.000	1	117.3801	38.600	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:1:1:1:	3:3:	C[6]-4:N-2:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C-3:	C(C[6]C[6]2H)(NC[6a])(CH3)	C(CC[6]N)(H)3	N(C[6a]C[6a]2)(CC[6]C)	C(C[6]C[6]2H)(NC[6a])(CH3)	C(CC[6]N)(H)3	N(C[6a]C[6a]2)(CC[6]C)	125.1690	0.000	1	125.1690	0.000	1	125.1690	0.000	1	117.3801	38.600	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:1:1:1:	4:3:	P[5]-4:N-2:C-4:	C-3:H-1:H-1:H-1:	P[5]-4:C-3:	C(P[5]C[5]2W)(NP[5])(CH3)	C(CP[5]N)(H)3	N(P[5]N[5]2W)(CP[5]C)	C(P[5]C[5]2W)(NP[5])(CH3)	C(CP[5]N)(H)3	N(P[5]N[5]2W)(CP[5]C)	121.4340	0.000	1	121.4340	0.000	1	121.4340	0.000	1	121.4340	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:3:1:1:	3:3:	C-4:N-2:C-4:	C-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]HH)(NC[6a])(CCHH)	C(CC[6a]N)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	C(CC[6a]HH)(NC[6a])(CCHH)	C(CC[6a]N)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	122.0227	1.066	3	122.0227	1.135	3	122.0227	1.135	3	121.5327	5.421	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:3:1:1:	3:3:	C-4:N-2:C-4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]HH)(NC[6a])(CC3)	C(C[6a]C[6a,6a]N[6a])(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	C(CC[6a]HH)(NC[6a])(CC3)	C(C[6a]C[6a,6a]N[6a])(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	124.3000	0.000	1	124.3000	0.000	1	120.4297	7.144	4	121.5327	5.421	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:3:1:1:	3:3:	C-4:N-2:C-4:	C[6a]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[6a]HH)(NC[6a])(CCHH)	C(C[6a]C[6a]2)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	C(CC[6a]HH)(NC[6a])(CCHH)	C(C[6a]C[6a]2)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	119.1397	0.855	3	119.1397	0.730	3	120.4297	7.144	4	121.5327	5.421	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:3:1:1:	3:3:	C-4:N-2:C-4:	P[5]-3:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CP[5]HH)(NC[6a])(CC3)	C(P[5]C[5]P[5])(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	C(CP[5]HH)(NC[6a])(CC3)	C(P[5]C[5]P[5])(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	124.4750	0.000	1	124.4750	0.000	1	124.4750	0.000	1	121.5327	5.421	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	3:4:4:4:	3:3:	C[4]-4:N-2:C-4:	C-3:C-4:C-4:C-4:	C[6a]-3:C-3:	C(C[4]B[4]C[4]H)(NC[6a])(CC3)	C(CC[4]N)(CH3)3	N(C[6a]C[6a]2)(CC[4]C)	C(C[4]B[4]C[4]H)(NC[6a])(CC3)	C(CC[4]N)(CH3)3	N(C[6a]C[6a]2)(CC[4]C)	129.9020	0.000	1	129.9020	0.000	1	129.9020	0.000	1	129.9020	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	4:3:1:1:	3:3:	C-4:N-2:C-4:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C-3:	C(CC[5]HH)(NC[6a])(CH3)	C(C[5]N[5]O[5]C)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	C(CC[5]HH)(NC[6a])(CH3)	C(C[5]N[5]O[5]C)(CCN)(H)2	N(C[6a]C[6a]2)(CCC)	118.0260	0.000	1	118.0260	0.000	1	118.0260	0.000	1	118.0260	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	4:4:4:3:	3:3:	C-4:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(CC[6a]HH)(NC[6a])(CC3)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	C(CC[6a]HH)(NC[6a])(CC3)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	116.6600	0.000	1	116.6600	0.000	1	117.3005	0.820	2	117.3005	0.820	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:2:4:	4:4:4:3:	3:3:	C-4:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:	C(CP[5]HH)(NC[6a])(CC3)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	C(CP[5]HH)(NC[6a])(CC3)	C(CH3)3(CCN)	N(C[6a]C[6a]2)(CCC)	117.9410	0.000	1	117.9410	0.000	1	117.3005	0.820	2	117.3005	0.820	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	2:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-2:C-3:	C(CH3)(CCC)(NN)	C(CCN)(H)3	N(NC[6a])(CCC)	C(CH3)(CCC)(NN)	C(CCN)(H)3	N(NC[6a])(CCC)	120.9370	0.000	1	120.9370	0.000	1	123.9515	18.174	2	124.7037	6.818	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	2:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-2:C-3:	C(CH3)(CCO)(NN)	C(CCN)(H)3	N(NC[5])(CCC)	C(CH3)(CCO)(NN)	C(CCN)(H)3	N(NC[5])(CCC)	126.9660	0.000	1	126.9660	0.000	1	123.9515	18.174	2	124.7037	6.818	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	2:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	O-2:C-3:	C(CH3)(CCN)(NO)	C(CCN)(H)3	N(OC[6a])(CCC)	C(CH3)(CCN)(NO)	C(CCN)(H)3	N(OC[6a])(CCC)	125.4560	0.124	2	125.4560	0.015	2	125.4560	0.015	2	124.7037	6.818	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:1:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(CCC)(NH)	C(CCN)(H)3	N(CCC)(H)	C(CH3)(CCC)(NH)	C(CCN)(H)3	N(CCC)(H)	117.8200	0.000	1	117.8200	0.000	1	117.8200	0.000	1	120.2287	9.710	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:1:	C-4:N-3:N-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(NHH)(NH)	C(CNN)(H)3	N(CCN)(H)	C(CH3)(NHH)(NH)	C(CNN)(H)3	N(CCN)(H)	119.1180	0.000	1	119.1180	0.000	1	121.4330	10.718	2	120.2287	9.710	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:1:	C-4:N-3:N-2:	C-3:H-1:H-1:H-1:	C-3:H-1:	C(CH3)(NHN)(NH)	C(CNN)(H)3	N(CCN)(H)	C(CH3)(NHN)(NH)	C(CNN)(H)3	N(CCN)(H)	123.7480	0.000	1	123.7480	0.000	1	121.4330	10.718	2	120.2287	9.710	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(CH3)(CCN)(NN)	C(CCN)(H)3	N(CCC)(NC)	C(CH3)(CCN)(NN)	C(CCN)(H)3	N(CCC)(NC)	124.9763	0.828	18	124.9763	0.686	18	124.9763	0.686	18	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(CCH)(NO)	C(CCN)(H)3	N(CCC)(OC)	C(CH3)(CCH)(NO)	C(CCN)(H)3	N(CCC)(OC)	124.6740	0.000	1	124.6740	0.000	1	125.4672	0.972	29	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(CCN)(NO)	C(CCN)(H)3	N(CCC)(OC)	C(CH3)(CCN)(NO)	C(CCN)(H)3	N(CCC)(OC)	124.9430	0.000	1	124.9430	0.000	1	125.4672	0.972	29	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(CCN)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CH3)(CCN)(NO)	C(CCN)(H)3	N(CCC)(OH)	124.6870	0.501	12	124.6870	0.251	12	125.4672	0.972	29	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(CCO)(NO)	C(CCN)(H)3	N(CCC)(OC)	C(CH3)(CCO)(NO)	C(CCN)(H)3	N(CCC)(OC)	126.6180	0.000	1	126.6180	0.000	1	125.4672	0.972	29	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(CCO)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CH3)(CCO)(NO)	C(CCN)(H)3	N(CCC)(OH)	125.2580	0.000	1	125.2580	0.000	1	125.4672	0.972	29	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(CNN)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CH3)(CNN)(NO)	C(CCN)(H)3	N(CCC)(OH)	125.5250	0.000	1	125.5250	0.000	1	125.4672	0.972	29	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(CNO)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CH3)(CNO)(NO)	C(CCN)(H)3	N(CCC)(OH)	126.1983	0.920	9	126.1983	0.846	9	125.4672	0.972	29	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(COO)(NO)	C(CCN)(H)3	N(CCC)(OC)	C(CH3)(COO)(NO)	C(CCN)(H)3	N(CCC)(OC)	126.4720	0.000	1	126.4720	0.000	1	125.4672	0.972	29	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(COO)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CH3)(COO)(NO)	C(CCN)(H)3	N(CCC)(OH)	126.5150	0.270	2	126.5150	0.073	2	125.4672	0.972	29	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:N-3:N-2:	C-3:Cl-1:Cl-1:Cl-1:	C-3:C-2:	C(CCl3)(NHH)(NC)	C(CNN)(Cl)3	N(CCN)(CN)	C(CCl3)(NHH)(NC)	C(CNN)(Cl)3	N(CCN)(CN)	114.4330	0.000	1	114.4330	0.000	1	114.4330	0.000	1	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:N-3:N-2:	C-3:F-1:F-1:F-1:	C-3:O-2:	C(CF3)(NHN)(NO)	C(CNN)(F)3	N(CCN)(OH)	C(CF3)(NHN)(NO)	C(CNN)(F)3	N(CCN)(OH)	116.1190	0.000	1	116.1190	0.000	1	116.1190	0.000	1	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:N-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-2:	C(CH3)(NCC)(NC)	C(CNN)(H)3	N(CCN)(CN)	C(CH3)(NCC)(NC)	C(CNN)(H)3	N(CCN)(CN)	122.9640	0.000	1	122.9640	0.000	1	122.9640	0.000	1	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:2:	C-4:N-3:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)(NHH)(NO)	C(CNN)(H)3	N(CCN)(OH)	C(CH3)(NHH)(NO)	C(CNN)(H)3	N(CCN)(OH)	117.6550	0.000	1	117.6550	0.000	1	117.6550	0.000	1	124.6920	5.780	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:F-1:F-1:F-1:	C-3:S-3:	C(CF3)(CCH)(NS)	C(CCN)(F)3	N(CCC)(SCO)	C(CF3)(CCH)(NS)	C(CCN)(F)3	N(CCC)(SCO)	113.1080	0.000	1	113.1080	0.000	1	113.1080	0.000	1	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(CCC)(NC)	C(CCN)(H)3	N(CCC)(CCN)	C(CH3)(CCC)(NC)	C(CCN)(H)3	N(CCC)(CCN)	109.5675	1.578	2	109.5675	2.489	2	109.5675	2.489	2	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CH3)(CCH)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CH3)(CCH)(NN)	C(CCN)(H)3	N(CCC)(NCH)	124.5390	0.496	2	124.5390	0.246	2	125.6934	1.599	18	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CH3)(CCN)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CH3)(CCN)(NN)	C(CCN)(H)3	N(CCC)(NCH)	125.2635	0.540	6	125.2635	0.292	6	125.6934	1.599	18	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CH3)(CCN)(NN)	C(CCN)(H)3	N(CCC)(NHP)	C(CH3)(CCN)(NN)	C(CCN)(H)3	N(CCC)(NHP)	124.0660	0.000	1	124.0660	0.000	1	125.6934	1.599	18	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CH3)(CCN)(NN)	C(CCN)(H)3	N(CCC)(NHS)	C(CH3)(CCN)(NN)	C(CCN)(H)3	N(CCC)(NHS)	125.8100	0.000	1	125.8100	0.000	1	125.6934	1.599	18	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CH3)(CCO)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CH3)(CCO)(NN)	C(CCN)(H)3	N(CCC)(NCH)	125.4300	0.000	1	125.4300	0.000	1	125.6934	1.599	18	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CH3)(CNS)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CH3)(CNS)(NN)	C(CCN)(H)3	N(CCC)(NCH)	123.9860	0.000	1	123.9860	0.000	1	125.6934	1.599	18	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CH3)(COO)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CH3)(COO)(NN)	C(CCN)(H)3	N(CCC)(NCH)	127.0883	0.936	6	127.0883	0.875	6	125.6934	1.599	18	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(CCH)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CH3)(CCH)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	119.1345	6.519	2	119.1345	42.495	2	117.8108	35.592	21	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(CCN)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CH3)(CCN)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	124.5275	0.303	2	124.5275	0.092	2	117.8108	35.592	21	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(CCO)(NN)	C(CCN)(H)3	N(NCoC)(CCC)	C(CH3)(CCO)(NN)	C(CCN)(H)3	N(NCoC)(CCC)	113.0110	0.180	3	113.0110	0.032	3	117.8108	35.592	21	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(CCO)(NN)	C(CCN)(H)3	N(NFeC)(CCC)	C(CH3)(CCO)(NN)	C(CCN)(H)3	N(NFeC)(CCC)	112.9912	1.189	6	112.9912	1.413	6	117.8108	35.592	21	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(CCO)(NN)	C(CCN)(H)3	N(NNiC)(CCC)	C(CH3)(CCO)(NN)	C(CCN)(H)3	N(NNiC)(CCC)	113.7923	0.307	3	113.7923	0.094	3	117.8108	35.592	21	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(CHN)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CH3)(CHN)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	124.7630	0.000	1	124.7630	0.000	1	117.8108	35.592	21	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(CNO)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CH3)(CNO)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	125.2370	0.000	1	125.2370	0.000	1	117.8108	35.592	21	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)(COO)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CH3)(COO)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	126.1153	0.667	3	126.1153	0.445	3	117.8108	35.592	21	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:N-3:N-2:	C-3:Cl-1:Cl-1:Cl-1:	C-3:C-3:	C(CCl3)(NCuH)(NC)	C(CNN)(Cl)3	N(CCN)2	C(CCl3)(NCuH)(NC)	C(CNN)(Cl)3	N(CCN)2	111.2760	0.112	2	111.2760	0.012	2	111.2760	0.012	2	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	3:3:	C-4:N-3:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CH3)(NCC)(NC)	C(CNN)(H)3	N(CCN)2	C(CH3)(NCC)(NC)	C(CNN)(H)3	N(CCN)2	123.5470	0.000	1	123.5470	0.000	1	123.5470	0.000	1	120.3300	42.061	45	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCC)(NC)	C(CCN)(H)3	N(CCHH)(CCC)	C(CH3)(CCC)(NC)	C(CCN)(H)3	N(CCHH)(CCC)	117.3460	0.000	1	117.3460	0.000	1	120.0018	6.609	12	120.7091	6.840	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCC)(NC)	C(CCN)(H)3	N(CC[6a]HH)(CCC)	C(CH3)(CCC)(NC)	C(CCN)(H)3	N(CC[6a]HH)(CCC)	121.0473	0.544	6	121.0473	0.296	6	120.0018	6.609	12	120.7091	6.840	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCH)(NC)	C(CCN)(H)3	N(CCHH)(CCC)	C(CH3)(CCH)(NC)	C(CCN)(H)3	N(CCHH)(CCC)	118.9920	0.000	1	118.9920	0.000	1	120.0018	6.609	12	120.7091	6.840	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCH)(NC)	C(CCN)(H)3	N(CC[6a]HH)(CCC)	C(CH3)(CCH)(NC)	C(CCN)(H)3	N(CC[6a]HH)(CCC)	121.6170	0.000	1	121.6170	0.000	1	120.0018	6.609	12	120.7091	6.840	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCN)(NC)	C(CCN)(H)3	N(CCHH)(CCC)	C(CH3)(CCN)(NC)	C(CCN)(H)3	N(CCHH)(CCC)	123.9020	0.000	1	123.9020	0.000	1	120.0018	6.609	12	120.7091	6.840	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CCN)(NC)	C(CCN)(H)3	N(CC[6a]HH)(CCC)	C(CH3)(CCN)(NC)	C(CCN)(H)3	N(CC[6a]HH)(CCC)	117.6380	0.000	1	117.6380	0.000	1	120.0018	6.609	12	120.7091	6.840	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:C-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(CHS)(NC)	C(CCN)(H)3	N(CCCH)(CCC)	C(CH3)(CHS)(NC)	C(CCN)(H)3	N(CCCH)(CCC)	114.2420	0.000	1	114.2420	0.000	1	120.0018	6.609	12	120.7091	6.840	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:N-3:N-2:	C-3:H-1:H-1:H-1:	B-4:C-3:	C(CH3)(NCC)(NB)	C(CNN)(H)3	N(BN[5]3)(CCN)	C(CH3)(NCC)(NB)	C(CNN)(H)3	N(BN[5]3)(CCN)	121.4790	0.000	1	121.4790	0.000	1	121.4790	0.000	1	120.7091	6.840	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:N-3:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CH3)(NCC)(NC)	C(CNN)(H)3	N(CC[6a]HH)(CCN)	C(CH3)(NCC)(NC)	C(CNN)(H)3	N(CC[6a]HH)(CCN)	122.5260	0.167	2	122.5260	0.028	2	122.5260	0.028	2	120.7091	6.840	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:1:1:1:	4:3:	C-4:N-3:N-2:	C-3:H-1:H-1:H-1:	S-4:C-3:	C(CH3)(NCH)(NS)	C(CNN)(H)3	N(SC[6a]OO)(CCN)	C(CH3)(NCH)(NS)	C(CNN)(H)3	N(SC[6a]OO)(CCN)	124.7930	0.000	1	124.7930	0.000	1	124.7930	0.000	1	120.7091	6.840	16	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	3:2:	C-4:N-3:N-2:	C-3:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(NHH)(NO)	C(CNN)2(H)2	N(CCN)(OH)	C(CCHH)(NHH)(NO)	C(CNN)2(H)2	N(CCN)(OH)	116.6275	1.163	2	116.6275	1.353	2	116.6275	1.353	2	116.6518	9.796	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	3:2:	C-4:N-3:N-2:	C[5a]-3:C-3:H-1:H-1:	C-3:N-2:	C(CC[5a]HH)(NC[6a]H)(NN)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	N(CCN)(NC)	C(CC[5a]HH)(NC[6a]H)(NN)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	N(CCN)(NC)	117.8775	1.143	2	117.8775	1.307	2	117.8775	1.307	2	116.6518	9.796	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	3:2:	C-4:N-3:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:	C(CC[6a]HH)(NCC)(NO)	C(C[6a]C[6a]2)(CNN)(H)2	N(CCN)(OH)	C(CC[6a]HH)(NCC)(NO)	C(C[6a]C[6a]2)(CNN)(H)2	N(CCN)(OH)	123.7270	0.000	1	123.7270	0.000	1	116.1712	17.887	5	116.6518	9.796	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	3:2:	C-4:N-3:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:	C(CC[6a]HH)(NHH)(NO)	C(C[6a]C[6a]2)(CNN)(H)2	N(CCN)(OC)	C(CC[6a]HH)(NHH)(NO)	C(C[6a]C[6a]2)(CNN)(H)2	N(CCN)(OC)	114.2823	0.248	4	114.2823	0.062	4	116.1712	17.887	5	116.6518	9.796	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:N-2:	C-3:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(COO)(NN)	C(CCN)(COO)(H)2	N(NC[6a]H)(CCC)	C(CCHH)(COO)(NN)	C(CCN)(COO)(H)2	N(NC[6a]H)(CCC)	127.2470	0.000	1	127.2470	0.000	1	127.2470	0.000	1	123.9270	9.639	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-3:	C(CC[6a]HH)(CNO)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(CCC)(NHH)	C(CC[6a]HH)(CNO)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(CCC)(NHH)	125.5050	0.000	1	125.5050	0.000	1	125.5050	0.000	1	123.9270	9.639	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	3:3:	C-4:C-3:N-2:	C[6a]-3:C-3:H-1:H-1:	N-3:C-3:	C(CC[6a]HH)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(NC[6]H)(CCC)	C(CC[6a]HH)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(NC[6]H)(CCC)	125.5520	0.000	1	125.5520	0.000	1	125.5520	0.000	1	123.9270	9.639	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	3:3:	C-4:N-3:N-2:	C-3:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(NCC)(NC)	C(CCH)(CNN)(H)2	N(CCN)(CNO)	C(CCHH)(NCC)(NC)	C(CCH)(CNN)(H)2	N(CCN)(CNO)	120.6655	1.061	2	120.6655	1.127	2	120.6655	1.127	2	123.9270	9.639	5	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	4:3:	C-4:N-3:N-2:	C[6a]-3:C-3:H-1:H-1:	S-4:C-3:	C(CC[6a]HH)(NCC)(NS)	C(C[6a]C[6a]2)(CNN)(H)2	N(SC[6a]OO)(CCN)	C(CC[6a]HH)(NCC)(NS)	C(C[6a]C[6a]2)(CNN)(H)2	N(SC[6a]OO)(CCN)	123.2710	0.000	1	123.2710	0.000	1	126.3340	7.520	3	126.3340	7.520	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	4:3:	C-4:N-3:N-2:	C[6a]-3:C-3:H-1:H-1:	S-4:C-3:	C(CC[6a]HH)(NC[6a]C)(NS)	C(C[6a]C[6a]2)(CNN)(H)2	N(SCOO)(CCN)	C(CC[6a]HH)(NC[6a]C)(NS)	C(C[6a]C[6a]2)(CNN)(H)2	N(SCOO)(CCN)	128.5610	0.000	1	128.5610	0.000	1	126.3340	7.520	3	126.3340	7.520	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:1:1:	4:3:	C-4:N-3:N-2:	C[6a]-3:C-3:H-1:H-1:	S-4:C-3:	C(CC[6a]HH)(NC[6a]N)(NS)	C(C[6a]C[6a]2)(CNN)(H)2	N(SC[6a]OO)(CCN)	C(CC[6a]HH)(NC[6a]N)(NS)	C(C[6a]C[6a]2)(CNN)(H)2	N(SC[6a]OO)(CCN)	127.1700	0.000	1	127.1700	0.000	1	126.3340	7.520	3	126.3340	7.520	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:2:1:	3:2:	C-4:C-3:N-2:	C[6a]-3:C-3:O-2:H-1:	C-3:N-2:	C(CC[6a]HO)(CC[6a]H)(NN)	C(C[6a]C[6a]2)(CCN)(OC)(H)	N(CCC)(NC)	C(CC[6a]HO)(CC[6a]H)(NN)	C(C[6a]C[6a]2)(CCN)(OC)(H)	N(CCC)(NC)	114.2520	0.000	1	114.2520	0.000	1	114.2520	0.000	1	114.2520	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	3:1:	C-4:C-3:N-2:	C-3:C-3:N-3:H-1:	C-3:N-1:	C(CCHN)(COO)(NN)	C(CCH)(CCN)(NCH)(H)	N(CCC)(N)	C(CCHN)(COO)(NN)	C(CCH)(CCN)(NCH)(H)	N(CCC)(N)	117.4510	0.000	1	117.4510	0.000	1	117.4510	0.000	1	117.2179	14.598	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	3:1:	C-4:C-3:N-2:	C[6a]-3:C-3:N-3:H-1:	C-3:N-1:	C(CC[6a]HN)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	N(CCC)(N)	C(CC[6a]HN)(COO)(NN)	C(C[6a]C[6a]2)(CCN)(NCN)(H)	N(CCC)(N)	118.2580	0.000	1	118.2580	0.000	1	118.2580	0.000	1	117.2179	14.598	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	3:1:	C-4:C-3:N-2:	C[6a]-3:N-3:C-3:H-1:	C-3:N-1:	C(CC[6a]HN)(COO)(NN)	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	N(CCC)(N)	C(CC[6a]HN)(COO)(NN)	C(C[6a]C[6a]2)(NC[6a]C)(CCN)(H)	N(CCC)(N)	120.0200	0.000	1	120.0200	0.000	1	120.0200	0.000	1	117.2179	14.598	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	3:1:	C-4:C-3:N-2:	C[6a]-3:N[6]-3:C-3:H-1:	C-3:N-1:	C(CC[6a]N[6]H)(COO)(NN)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	N(CCC)(N)	C(CC[6a]N[6]H)(COO)(NN)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCN)(H)	N(CCC)(N)	117.9465	0.097	2	117.9465	0.009	2	117.9465	0.009	2	117.2179	14.598	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	3:1:	C-4:N-3:N-2:	C-3:N-3:N-3:Br-1:	C-3:Br-1:	C(CBrNN)(NHH)(NBr)	C(CNN)(NOO)2(Br)	N(CCN)(Br)	C(CBrNN)(NHH)(NBr)	C(CNN)(NOO)2(Br)	N(CCN)(Br)	113.9060	0.000	1	113.9060	0.000	1	113.9060	0.000	1	117.2179	14.598	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	3:1:	C-4:N-3:N-2:	C-3:N-3:N-3:Cl-1:	C-3:Cl-1:	C(CClNN)(NCH)(NCl)	C(CNN)(NOO)2(Cl)	N(CCN)(Cl)	C(CClNN)(NCH)(NCl)	C(CNN)(NOO)2(Cl)	N(CCN)(Cl)	111.4030	0.000	1	111.4030	0.000	1	112.5755	2.750	2	117.2179	14.598	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	3:1:	C-4:N-3:N-2:	C-3:N-3:N-3:Cl-1:	C-3:Cl-1:	C(CClNN)(NHH)(NCl)	C(CNN)(NOO)2(Cl)	N(CCN)(Cl)	C(CClNN)(NHH)(NCl)	C(CNN)(NOO)2(Cl)	N(CCN)(Cl)	113.7480	0.000	1	113.7480	0.000	1	112.5755	2.750	2	117.2179	14.598	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	3:1:	C-4:N-3:N-2:	N[5a]-3:N[5a]-3:C-3:H-1:	C-3:H-1:	C(CN[5a]2H)(NCC)(NH)	C(N[5a]C[5a]N[5a])2(CNN)(H)	N(CCN)(H)	C(CN[5a]2H)(NCC)(NH)	C(N[5a]C[5a]N[5a])2(CNN)(H)	N(CCN)(H)	124.2820	0.000	1	124.2820	0.000	1	124.2820	0.000	1	117.2179	14.598	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	3:3:	C-4:C-3:N-2:	C[6a]-3:C[6a]-3:C-3:H-1:	C[6a]-3:C-3:	C(CC[6a]2H)(CC[5]H)(NC[6a])	C(C[6a]C[6a]2)2(CCN)(H)	N(C[6a]C[6a]2)(CCC)	C(CC[6a]2H)(CC[5]H)(NC[6a])	C(C[6a]C[6a]2)2(CCN)(H)	N(C[6a]C[6a]2)(CCC)	119.3040	0.000	1	119.3040	0.000	1	119.3040	0.000	1	119.3040	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	4:3:	C-4:N-3:N-2:	C-3:C-3:C-3:H-1:	S-4:C-3:	C(CCCH)(NCS)(NS)	C(CC[6a]C[4])(CNN)(COO)(H)	N(SC[6a]OO)(CCN)	C(CCCH)(NCS)(NS)	C(CC[6a]C[4])(CNN)(COO)(H)	N(SC[6a]OO)(CCN)	125.8340	0.000	1	125.8340	0.000	1	125.8340	0.000	1	119.3724	20.083	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	4:3:	C-4:N-3:N-2:	C-3:N-3:N-3:H-1:	N-4:C-3:	C(CHNN)(NHH)(NN)	C(CNN)(NOO)2(H)	N(NH3)(CCN)	C(CHNN)(NHH)(NN)	C(CNN)(NOO)2(H)	N(NH3)(CCN)	113.5290	0.000	1	113.5290	0.000	1	113.5290	0.000	1	119.3724	20.083	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	4:3:	C-4:N-3:N-2:	C[6a]-3:C-3:C-3:H-1:	S-4:C-3:	C(CC[6a]CH)(NC[6a]H)(NS)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	N(SC[6a]OO)(CCN)	C(CC[6a]CH)(NC[6a]H)(NS)	C(C[6a]C[6a]2)(CCN)(CNN)(H)	N(SC[6a]OO)(CCN)	114.9090	0.122	2	114.9090	0.015	2	114.9090	0.015	2	119.3724	20.083	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	4:3:	C-4:N-3:N-2:	N[5]-3:N[5]-3:C-3:H-1:	C-4:C-3:	C(CN[5]2H)(NMgC)(NC)	C(N[5]C[5]N[5])2(CNN)(H)	N(CC3)(CCN)	C(CN[5]2H)(NMgC)(NC)	C(N[5]C[5]N[5])2(CNN)(H)	N(CC3)(CCN)	123.4360	0.000	1	123.4360	0.000	1	121.4495	2.524	4	119.3724	20.083	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	4:3:	C-4:N-3:N-2:	N[5]-3:N[5]-3:C-3:H-1:	C-4:C-3:	C(CN[5]2H)(NMgC)(NC)	C(N[5]C[5]N[5])2(CNN)(H)	N(CCCH)(CCN)	C(CN[5]2H)(NMgC)(NC)	C(N[5]C[5]N[5])2(CNN)(H)	N(CCCH)(CCN)	121.8170	0.000	1	121.8170	0.000	1	121.4495	2.524	4	119.3724	20.083	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:3:3:1:	4:3:	C-4:N-3:N-2:	N[5]-3:N[5]-3:C-3:H-1:	C-4:C-3:	C(CN[5]2H)(NMgC)(NC)	C(N[5]C[5]N[5])2(CNN)(H)	N(CCHH)(CCN)	C(CN[5]2H)(NMgC)(NC)	C(N[5]C[5]N[5])2(CNN)(H)	N(CCHH)(CCN)	120.2725	0.848	2	120.2725	0.719	2	121.4495	2.524	4	119.3724	20.083	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:4:3:1:	3:1:	C-4:C-3:N-2:	N-3:C-4:C-3:H-1:	C-3:N-1:	C(CCHN)(COO)(NN)	C(NC[6a]C)(CCHH)(CCN)(H)	N(CCC)(N)	C(CCHN)(COO)(NN)	C(NC[6a]C)(CCHH)(CCN)(H)	N(CCC)(N)	120.0340	0.000	1	120.0340	0.000	1	120.0340	0.000	1	120.0340	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:4:3:1:	3:3:	C-4:C-3:N-2:	C[6a]-3:C-4:C-3:H-1:	N-3:C-3:	C(CC[6a]CH)(COO)(NN)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	N(NC[6a]H)(CCC)	C(CC[6a]CH)(COO)(NN)	C(C[6a]C[6a]2)(CCHH)(CCN)(H)	N(NC[6a]H)(CCC)	117.6650	0.000	1	117.6650	0.000	1	117.6650	0.000	1	117.6650	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	3:4:4:3:	3:2:	C-4:N-3:N-2:	C[6a]-3:C[3]-4:C-4:C-3:	C-3:O-2:	C(CC[6a]C[3]C)(NHH)(NO)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	N(CCN)(OH)	C(CC[6a]C[3]C)(NHH)(NO)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CH3)(CNN)	N(CCN)(OH)	118.7945	0.644	4	118.7945	0.414	4	118.7945	0.414	4	118.7945	0.414	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:1:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-1:	C(CCHH)(CClN)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(O)	C(CCHH)(CClN)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(O)	126.2175	0.063	2	126.2175	0.004	2	126.2175	0.004	2	124.0423	14.196	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:1:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	C-3:H-1:	C(CCHH)(NOU)(NH)	C(CCHH)(CNN)(H)2	N(CCN)(H)	C(CCHH)(NOU)(NH)	C(CCHH)(CNN)(H)2	N(CCN)(H)	119.6920	0.000	1	119.6920	0.000	1	119.6920	0.000	1	124.0423	14.196	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:N-2:	C(CCHH)(CCN)(NN)	C(CH3)(CCN)(H)2	N(CCC)(NC)	C(CCHH)(CCN)(NN)	C(CH3)(CCN)(H)2	N(CCC)(NC)	125.5460	0.000	1	125.5460	0.000	1	125.5460	0.000	1	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(CCN)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OH)	C(CCHH)(CCN)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OH)	125.2647	0.626	3	125.2647	0.392	3	125.9639	1.691	11	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(CCO)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OH)	C(CCHH)(CCO)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OH)	127.2410	0.000	1	127.2410	0.000	1	125.9639	1.691	11	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(CCS)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OC)	C(CCHH)(CCS)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OC)	128.2890	0.000	1	128.2890	0.000	1	125.9639	1.691	11	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(CCS)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OH)	C(CCHH)(CCS)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OH)	124.8395	1.455	2	124.8395	2.116	2	125.9639	1.691	11	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(CHO)(NO)	C(CHHN)(CCN)(H)2	N(CCC)(OH)	C(CCHH)(CHO)(NO)	C(CHHN)(CCN)(H)2	N(CCC)(OH)	127.5410	0.000	1	127.5410	0.000	1	125.9639	1.691	11	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(CNN)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OH)	C(CCHH)(CNN)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OH)	125.9780	0.000	1	125.9780	0.000	1	125.9639	1.691	11	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(COO)(NO)	C(CC[5a]C[6a]H)(CCN)(H)2	N(CCC)(OH)	C(CCHH)(COO)(NO)	C(CC[5a]C[6a]H)(CCN)(H)2	N(CCC)(OH)	125.5405	0.357	2	125.5405	0.128	2	125.9639	1.691	11	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:N-2:	C[5]-4:C-3:H-1:H-1:	C-3:O-2:	C(CC[5]HH)(COO)(NO)	C(C[5]C[5,6a]C[5]H)(CCN)(H)2	N(CCC)(OH)	C(CC[5]HH)(COO)(NO)	C(C[5]C[5,6a]C[5]H)(CCN)(H)2	N(CCC)(OH)	126.1200	0.000	1	126.1200	0.000	1	126.1200	0.000	1	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:C-3:N-2:	C[6]-4:C-3:H-1:H-1:	C-3:O-2:	C(CC[6]HH)(CCO)(NO)	C(C[6]C[6]2H)(CCN)(H)2	N(CCC)(OH)	C(CC[6]HH)(CCO)(NO)	C(C[6]C[6]2H)(CCN)(H)2	N(CCC)(OH)	126.1910	0.801	3	126.1910	0.642	3	126.1910	0.642	3	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:2:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(NHH)(NO)	C(CCHH)(CNN)(H)2	N(CCN)(OH)	C(CCHH)(NHH)(NO)	C(CCHH)(CNN)(H)2	N(CCN)(OH)	117.5826	0.819	8	117.5826	0.671	8	117.5826	0.671	8	123.1876	17.401	24	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(CCH)(NC)	C(CH3)(CCN)(H)2	N(CC[6a]2)(CCC)	C(CCHH)(CCH)(NC)	C(CH3)(CCN)(H)2	N(CC[6a]2)(CCC)	114.3545	0.603	2	114.3545	0.364	2	114.3545	0.364	2	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(COO)(NN)	C(CCHH)(CCN)(H)2	N(CCC)(NCH)	C(CCHH)(COO)(NN)	C(CCHH)(CCN)(H)2	N(CCC)(NCH)	122.7145	6.553	2	122.7145	42.939	2	122.7145	42.939	2	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(CCH)(NN)	C(CCHH)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CCHH)(CCH)(NN)	C(CCHH)(CCN)(H)2	N(NC[6a]H)(CCC)	126.4150	0.000	1	126.4150	0.000	1	122.9227	18.072	3	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(CCI)(NN)	C(CCHH)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CCHH)(CCI)(NN)	C(CCHH)(CCN)(H)2	N(NC[6a]H)(CCC)	124.1640	0.000	1	124.1640	0.000	1	122.9227	18.072	3	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:C-3:N-2:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(COO)(NN)	C(CCHH)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CCHH)(COO)(NN)	C(CCHH)(CCN)(H)2	N(NC[6a]H)(CCC)	118.1890	0.000	1	118.1890	0.000	1	122.9227	18.072	3	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	N(CCN)(CCO)	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	N(CCN)(CCO)	116.6420	0.000	1	116.6420	0.000	1	115.6748	3.060	9	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	N(CCN)(CNN)	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	N(CCN)(CNN)	115.2400	2.337	4	115.2400	5.464	4	115.6748	3.060	9	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	N(CC[6a]2)(CCN)	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	N(CC[6a]2)(CCN)	115.9610	1.981	2	115.9610	3.926	2	115.6748	3.060	9	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	N(CC[6a]N)(CCN)	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	N(CC[6a]N)(CCN)	116.8440	0.000	1	116.8440	0.000	1	115.6748	3.060	9	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	C-3:C-3:	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	N(CN[5a]N)(CCN)	C(CCHH)(NPtH)(NC)	C(CH3)(CNN)(H)2	N(CN[5a]N)(CCN)	114.7050	0.000	1	114.7050	0.000	1	115.6748	3.060	9	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(NOO)(NN)	C(CCHH)(CNN)(H)2	N(NC[6a]H)(CCN)	C(CCHH)(NOO)(NN)	C(CCHH)(CNN)(H)2	N(NC[6a]H)(CCN)	130.4600	0.000	1	130.4600	0.000	1	130.4600	0.000	1	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	3:3:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	S-3:C-3:	C(CCHH)(NPtH)(NS)	C(CH3)(CNN)(H)2	N(SC[6a]2)(CCN)	C(CCHH)(NPtH)(NS)	C(CH3)(CNN)(H)2	N(SC[6a]2)(CCN)	123.9740	0.000	1	123.9740	0.000	1	123.9740	0.000	1	118.8007	27.983	18	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	4:3:	C-4:C-3:N-2:	C[5]-4:C-3:H-1:H-1:	C-4:C-3:	C(CC[5]HH)(CHfN)(NC)	C(C[5]C[5]2Hf)(CCN)(H)2	N(CC3)(CCC)	C(CC[5]HH)(CHfN)(NC)	C(C[5]C[5]2Hf)(CCN)(H)2	N(CC3)(CCC)	132.5330	0.000	1	132.5330	0.000	1	132.5330	0.000	1	120.2454	51.372	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	4:3:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(NCC)(NC)	C(CCHH)(CNN)(H)2	N(CCCH)(CCN)	C(CCHH)(NCC)(NC)	C(CCHH)(CNN)(H)2	N(CCCH)(CCN)	126.5720	0.000	1	126.5720	0.000	1	126.5720	0.000	1	120.2454	51.372	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	4:3:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	P-4:C-3:	C(CCHH)(NPtH)(NP)	C(CH3)(CNN)(H)2	N(PC[6a]3)(CCN)	C(CCHH)(NPtH)(NP)	C(CH3)(CNN)(H)2	N(PC[6a]3)(CCN)	117.3607	4.608	3	117.3607	21.238	3	117.3607	21.238	3	120.2454	51.372	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:1:1:	4:3:	C-4:N-3:N-2:	C-4:C-3:H-1:H-1:	S-4:C-3:	C(CCHH)(NHH)(NS)	C(CHHS)(CNN)(H)2	N(SNOO)(CCN)	C(CCHH)(NHH)(NS)	C(CHHS)(CNN)(H)2	N(SNOO)(CCN)	115.2655	0.425	2	115.2655	0.181	2	115.2655	0.181	2	120.2454	51.372	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:2:1:	3:3:	C-4:C-3:N-2:	C-4:C-3:O-2:H-1:	C-3:N-3:	C(CCHO)(CHN)(NN)	C(CCHO)(CCN)(OC)(H)	N(CCC)(NCH)	C(CCHO)(CHN)(NN)	C(CCHO)(CCN)(OC)(H)	N(CCC)(NCH)	129.6700	0.000	1	129.6700	0.000	1	129.6700	0.000	1	129.6700	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:3:2:1:	4:3:	C-4:C-3:N-2:	C-4:C-3:O-2:H-1:	S-4:C-3:	C(CCHO)(CCH)(NS)	C(CCHH)(CCN)(OC)(H)	N(SO3)(CCC)	C(CCHO)(CCH)(NS)	C(CCHH)(CCN)(OC)(H)	N(SO3)(CCC)	114.3270	0.000	1	114.3270	0.000	1	114.3270	0.000	1	114.3270	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:4:3:1:	3:1:	C-4:C-3:N-2:	S-4:C-4:C-3:H-1:	C-3:N-1:	C(CCHS)(COO)(NN)	C(SC[6a]OO)(CCHH)(CCN)(H)	N(CCC)(N)	C(CCHS)(COO)(NN)	C(SC[6a]OO)(CCHH)(CCN)(H)	N(CCC)(N)	118.3540	0.000	1	118.3540	0.000	1	118.3540	0.000	1	118.3540	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:4:4:3:	3:2:	C-4:N-3:N-2:	C-4:C-4:C-4:C-3:	C-3:O-2:	C(CC3)(NHH)(NO)	C(CH3)3(CNN)	N(CCN)(OC)	C(CC3)(NHH)(NO)	C(CH3)3(CNN)	N(CCN)(OC)	115.5050	0.000	1	115.5050	0.000	1	115.5050	0.000	1	115.5050	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:4:4:3:	4:3:	C-4:C-3:N-2:	C-4:C-4:C-4:C-3:	Si-4:C-3:	C(CC3)(CCH)(NSi)	C(CH3)3(CCN)	N(SiC3)(CCC)	C(CC3)(CCH)(NSi)	C(CH3)3(CCN)	N(SiC3)(CCC)	125.6770	0.000	1	125.6770	0.000	1	125.6770	0.000	1	122.2405	23.619	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:3:2:	4:4:4:3:	4:3:	C-4:N-3:N-2:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)(NCH)(NC)	C(CH3)3(CNN)	N(CC[6a]CH)(CCN)	C(CC3)(NCH)(NC)	C(CH3)3(CNN)	N(CC[6a]CH)(CCN)	118.8040	0.000	1	118.8040	0.000	1	118.8040	0.000	1	122.2405	23.619	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	2:3:1:1:	3:2:	C-4:C-4:N-2:	O-2:C-3:H-1:H-1:	C-3:O-2:	C(CHHO)(CH3)(NO)	C(ON[5])(CCN)(H)2	N(CCC)(OC)	C(CHHO)(CH3)(NO)	C(ON[5])(CCN)(H)2	N(CCC)(OC)	114.3270	1.070	4	114.3270	1.145	4	114.3270	1.145	4	114.3270	1.145	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	2:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-2:C-3:	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(NC[6a])(CCC)	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(NC[6a])(CCC)	125.3810	0.000	1	125.3810	0.000	1	121.7691	20.683	7	120.8222	25.774	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	2:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-2:C-3:	C(CH3)2(NN)	C(CCN)(H)3	N(NC[5])(CCC)	C(CH3)2(NN)	C(CCN)(H)3	N(NC[5])(CCC)	121.4015	6.508	2	121.4015	42.348	2	121.7691	20.683	7	120.8222	25.774	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	2:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-2:C-3:	C(CH3)2(NN)	C(CCN)(H)3	N(NC[6])(CCC)	C(CH3)2(NN)	C(CCN)(H)3	N(NC[6])(CCC)	121.0500	4.703	4	121.0500	22.122	4	121.7691	20.683	7	120.8222	25.774	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	2:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	O-2:C-3:	C(CCCH)(CH3)(NO)	C(CCN)(H)3	N(OC[3])(CCC)	C(CCCH)(CH3)(NO)	C(CCN)(H)3	N(OC[3])(CCC)	115.3380	0.000	1	115.3380	0.000	1	119.8753	33.069	7	120.8222	25.774	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	2:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	O-2:C-3:	C(CH3)2(NO)	C(CCN)(H)3	N(OC[6a])(CCC)	C(CH3)2(NO)	C(CCN)(H)3	N(OC[6a])(CCC)	120.6315	5.906	6	120.6315	34.879	6	119.8753	33.069	7	120.8222	25.774	14	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:1:	C-4:C-4:N-2:	C-3:F-1:F-1:F-1:	C-3:N-1:	C(CC[6a]HO)(CF3)(NN)	C(CCN)(F)3	N(CCC)(N)	C(CC[6a]HO)(CF3)(NN)	C(CCN)(F)3	N(CCC)(N)	117.4510	0.000	1	117.4510	0.000	1	117.4510	0.000	1	110.2210	39.207	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:1:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-1:	C(CH3)2(NO)	C(CCN)(H)3	N(CCC)(O)	C(CH3)2(NO)	C(CCN)(H)3	N(CCC)(O)	106.6060	0.068	2	106.6060	0.005	2	106.6060	0.005	2	110.2210	39.207	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-2:	C(CH3)2(NC)	C(CCN)(H)3	N(CCC)(COs)	C(CH3)2(NC)	C(CCN)(H)3	N(CCC)(COs)	109.3795	0.282	2	109.3795	0.080	2	110.1263	1.713	3	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-2:	C(CH3)2(NC)	C(CCN)(H)3	N(CCC)(CRu)	C(CH3)2(NC)	C(CCN)(H)3	N(CCC)(CRu)	111.6200	0.000	1	111.6200	0.000	1	110.1263	1.713	3	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(CC[6a]CH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NC)	C(CC[6a]CH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NC)	118.8860	0.000	1	118.8860	0.000	1	120.4154	5.302	9	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(CC[6a]HH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NC)	C(CC[6a]HH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NC)	117.4690	0.816	2	117.4690	0.666	2	120.4154	5.302	9	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(CH3)2(NN)	C(CCN)(H)3	N(CCC)(NC)	C(CH3)2(NN)	C(CCN)(H)3	N(CCC)(NC)	121.6525	1.604	6	121.6525	2.574	6	120.4154	5.302	9	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CCCN)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CCCN)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	123.8430	0.000	1	123.8430	0.000	1	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CCHH)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OC)	C(CCHH)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OC)	124.4410	0.000	1	124.4410	0.000	1	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CCHH)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CCHH)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	124.2185	0.385	2	124.2185	0.149	2	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CCHO)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CCHO)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	125.2735	0.711	2	125.2735	0.505	2	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CC[6a]HH)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OC)	C(CC[6a]HH)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OC)	124.8220	0.273	2	124.8220	0.074	2	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CC[6a]HH)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CC[6a]HH)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	125.1550	0.000	1	125.1550	0.000	1	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CC[6a]HS)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CC[6a]HS)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	124.3600	0.000	1	124.3600	0.000	1	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)2(NO)	C(CCN)(H)3	N(CCC)(OC)	C(CH3)2(NO)	C(CCN)(H)3	N(CCC)(OC)	120.7956	5.480	16	120.7956	30.030	16	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CH3)2(NO)	C(CCN)(H)3	N(CCC)(OSi)	C(CH3)2(NO)	C(CCN)(H)3	N(CCC)(OSi)	120.7793	5.742	6	120.7793	32.969	6	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CHHN)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	C(CHHN)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OH)	125.3900	0.000	1	125.3900	0.000	1	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(CHHO)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OC)	C(CHHO)(CH3)(NO)	C(CCN)(H)3	N(CCC)(OC)	125.7197	0.773	6	125.7197	0.597	6	122.6549	21.080	39	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C[3]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[3]C[3]2C)(CH3)(NO)	C(CC[3]N)(H)3	N(CC[3]C)(OH)	C(C[3]C[3]2C)(CH3)(NO)	C(CC[3]N)(H)3	N(CC[3]C)(OH)	122.6460	0.000	1	122.6460	0.000	1	119.4015	21.054	2	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C[3]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[3]C[3]2H)(CH3)(NO)	C(CC[3]N)(H)3	N(CC[3]C)(OC)	C(C[3]C[3]2H)(CH3)(NO)	C(CC[3]N)(H)3	N(CC[3]C)(OC)	116.1570	0.000	1	116.1570	0.000	1	119.4015	21.054	2	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C[5]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[5]C[5]2Fe)(CH3)(NN)	C(CC[5]N)(H)3	N(CC[5]C)(NC)	C(C[5]C[5]2Fe)(CH3)(NN)	C(CC[5]N)(H)3	N(CC[5]C)(NC)	125.2928	0.970	12	125.2928	0.941	12	125.2928	0.941	12	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C[5]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[5]C[5,6]C[5]H)(CH3)(NO)	C(CC[5]N)(H)3	N(CC[5]C)(OH)	C(C[5]C[5,6]C[5]H)(CH3)(NO)	C(CC[5]N)(H)3	N(CC[5]C)(OH)	125.2525	0.713	2	125.2525	0.509	2	125.8382	0.441	6	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C[5]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[5]C[5]2N)(CH3)(NO)	C(CC[5]N)(H)3	N(CC[5]C)(OC)	C(C[5]C[5]2N)(CH3)(NO)	C(CC[5]N)(H)3	N(CC[5]C)(OC)	126.1310	0.472	4	126.1310	0.223	4	125.8382	0.441	6	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C[6]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-2:	C(C[6]C[6]2H)(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NC[5a])	C(C[6]C[6]2H)(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NC[5a])	125.4340	0.000	1	125.4340	0.000	1	125.4340	0.000	1	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C[6]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[6]C[6]2N)(CH3)(NO)	C(CC[6]N)(H)3	N(CC[6]C)(OC)	C(C[6]C[6]2N)(CH3)(NO)	C(CC[6]N)(H)3	N(CC[6]C)(OC)	126.9607	0.729	3	126.9607	0.532	3	126.3180	2.007	4	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:2:	C[6]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:O-2:	C(C[6]N[6]2C)(CH3)(NO)	C(CC[6]N)(H)3	N(CC[6]C)(OH)	C(C[6]N[6]2C)(CH3)(NO)	C(CC[6]N)(H)3	N(CC[6]C)(OH)	124.3900	0.000	1	124.3900	0.000	1	126.3180	2.007	4	122.7067	21.723	76	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:F-1:F-1:F-1:	C-3:N-3:	C(CCHH)(CF3)(NN)	C(CCN)(F)3	N(CCC)(NCH)	C(CCHH)(CF3)(NN)	C(CCN)(F)3	N(CCC)(NCH)	113.1310	0.000	1	113.1310	0.000	1	113.1310	0.000	1	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:F-1:F-1:F-1:	N-3:C-3:	C(CCHH)(CF3)(NN)	C(CCN)(F)3	N(NC[6a]H)(CCC)	C(CCHH)(CF3)(NN)	C(CCN)(F)3	N(NC[6a]H)(CCC)	113.9260	0.000	1	113.9260	0.000	1	113.9260	0.000	1	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CCCH)(CH3)(NC)	C(CCN)(H)3	N(CCC)2	C(CCCH)(CH3)(NC)	C(CCN)(H)3	N(CCC)2	118.1520	0.291	2	118.1520	0.085	2	118.7797	1.224	3	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:C-3:	C(CC[6a]CH)(CH3)(NC)	C(CCN)(H)3	N(CCC)(CCN)	C(CC[6a]CH)(CH3)(NC)	C(CCN)(H)3	N(CCC)(CCN)	120.0350	0.000	1	120.0350	0.000	1	118.7797	1.224	3	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CC3)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CC3)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	123.6690	0.049	2	123.6690	0.002	2	122.0579	22.488	149	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	125.0958	3.283	19	125.0958	10.776	19	122.0579	22.488	149	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NHS)	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NHS)	125.9443	0.083	3	125.9443	0.007	3	122.0579	22.488	149	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CCHS)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CCHS)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	125.4300	0.000	1	125.4300	0.000	1	122.0579	22.488	149	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CC[6a]2H)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CC[6a]2H)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	126.0870	0.000	1	126.0870	0.000	1	122.0579	22.488	149	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CH3)2(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CH3)2(NN)	C(CCN)(H)3	N(CCC)(NCH)	121.2341	4.861	108	121.2341	23.633	108	122.0579	22.488	149	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CH3)2(NN)	C(CCN)(H)3	N(CCC)(NHS)	C(CH3)2(NN)	C(CCN)(H)3	N(CCC)(NHS)	121.1521	4.695	8	121.1521	22.041	8	122.0579	22.488	149	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CHHN)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CHHN)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	125.2117	0.675	4	125.2117	0.456	4	122.0579	22.488	149	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CN[5a]HH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CN[5a]HH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	126.7350	0.018	2	126.7350	0.000	2	122.0579	22.488	149	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(CP[6]HH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	C(CP[6]HH)(CH3)(NN)	C(CCN)(H)3	N(CCC)(NCH)	116.3080	0.000	1	116.3080	0.000	1	122.0579	22.488	149	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CCCH)(CH3)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CCCH)(CH3)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	124.4100	0.000	1	124.4100	0.000	1	122.6597	17.628	35	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	125.9444	0.507	7	125.9444	0.257	7	122.6597	17.628	35	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(NCuC)(CCC)	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(NCuC)(CCC)	125.9240	0.829	2	125.9240	0.687	2	122.6597	17.628	35	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(NNiC)(CCC)	C(CCHH)(CH3)(NN)	C(CCN)(H)3	N(NNiC)(CCC)	118.5115	0.424	2	118.5115	0.179	2	122.6597	17.628	35	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CCHO)(CH3)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CCHO)(CH3)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	125.9720	0.000	1	125.9720	0.000	1	122.6597	17.628	35	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CC[5]HH)(CH3)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CC[5]HH)(CH3)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	125.3950	0.000	1	125.3950	0.000	1	122.6597	17.628	35	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CC[6a]HH)(CH3)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CC[6a]HH)(CH3)(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	125.5430	0.000	1	125.5430	0.000	1	122.6597	17.628	35	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)2(NN)	C(CCN)(H)3	N(NC[5]H)(CCC)	C(CH3)2(NN)	C(CCN)(H)3	N(NC[5]H)(CCC)	121.5030	5.195	4	121.5030	26.988	4	122.6597	17.628	35	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(CH3)2(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	C(CH3)2(NN)	C(CCN)(H)3	N(NC[6a]H)(CCC)	120.9548	4.495	16	120.9548	20.203	16	122.6597	17.628	35	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C[3,5]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	C(CC[3,5]N)(H)3	N(CC[3,5]C)(NHS)	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	C(CC[3,5]N)(H)3	N(CC[3,5]C)(NHS)	126.0070	0.641	4	126.0070	0.411	4	126.0070	0.411	4	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C[3]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(C[3]C[3]2H)(CH3)(NN)	C(CC[3]N)(H)3	N(NC[6a]H)(CC[3]C)	C(C[3]C[3]2H)(CH3)(NN)	C(CC[3]N)(H)3	N(NC[6a]H)(CC[3]C)	114.6030	0.000	1	114.6030	0.000	1	114.6030	0.000	1	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C[4]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[4]C[4]2H)(CH3)(NN)	C(CC[4]N)(H)3	N(CC[4]C)(NHS)	C(C[4]C[4]2H)(CH3)(NN)	C(CC[4]N)(H)3	N(CC[4]C)(NHS)	124.6900	1.143	2	124.6900	1.306	2	124.6900	1.306	2	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C[5]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5]C[5]2Fe)(CH3)(NN)	C(CC[5]N)(H)3	N(CC[5]C)(NCH)	C(C[5]C[5]2Fe)(CH3)(NN)	C(CC[5]N)(H)3	N(CC[5]C)(NCH)	124.9873	0.348	12	124.9873	0.121	12	125.0877	0.756	22	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C[5]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5]C[5]2Fe)(CH3)(NN)	C(CC[5]N)(H)3	N(CC[5]C)(NHH)	C(C[5]C[5]2Fe)(CH3)(NN)	C(CC[5]N)(H)3	N(CC[5]C)(NHH)	125.0053	1.462	4	125.0053	2.137	4	125.0877	0.756	22	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C[5]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5]C[5]2Fe)(CH3)(NN)	C(CC[5]N)(H)3	N(CC[5]C)(NSnC)	C(C[5]C[5]2Fe)(CH3)(NN)	C(CC[5]N)(H)3	N(CC[5]C)(NSnC)	125.2218	1.293	4	125.2218	1.673	4	125.0877	0.756	22	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C[5]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[5]C[5]2Ru)(CH3)(NN)	C(CC[5]N)(H)3	N(CC[5]C)(NSnC)	C(C[5]C[5]2Ru)(CH3)(NN)	C(CC[5]N)(H)3	N(CC[5]C)(NSnC)	125.5865	1.549	2	125.5865	2.400	2	125.0877	0.756	22	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C[5]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	N-3:C-3:	C(C[5]C[5]2C)(CH3)(NN)	C(CC[5]N)(H)3	N(NC[6a]H)(CC[5]C)	C(C[5]C[5]2C)(CH3)(NN)	C(CC[5]N)(H)3	N(NC[6a]H)(CC[5]C)	125.3780	0.000	1	125.3780	0.000	1	125.3780	0.000	1	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C[6]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6]C[5,6]C[6]H)(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NHS)	C(C[6]C[5,6]C[6]H)(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NHS)	126.8540	0.000	1	126.8540	0.000	1	126.2360	0.764	2	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	C[6]-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(C[6]C[6]2H)(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NCH)	C(C[6]C[6]2H)(CH3)(NN)	C(CC[6]N)(H)3	N(CC[6]C)(NCH)	125.6180	0.000	1	125.6180	0.000	1	126.2360	0.764	2	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	3:3:	Si-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-3:N-3:	C(SiC3)(CH3)(NN)	C(CSiN)(H)3	N(CSiC)(NHS)	C(SiC3)(CH3)(NN)	C(CSiN)(H)3	N(CSiC)(NHS)	123.6495	0.026	2	123.6495	0.001	2	123.6495	0.001	2	122.4583	20.221	223	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:N-2:	C-3:F-1:F-1:F-1:	C-4:C-3:	C(CCHH)(CF3)(NC)	C(CCN)(F)3	N(CC[6a]HH)(CCC)	C(CCHH)(CF3)(NC)	C(CCN)(F)3	N(CC[6a]HH)(CCC)	115.1700	0.000	2	115.1700	0.000	2	115.1700	0.000	2	122.6053	27.024	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:1:1:1:	4:3:	C-4:C-4:N-2:	C-3:H-1:H-1:H-1:	C-4:C-3:	C(CCHH)(CH3)(NC)	C(CCN)(H)3	N(CCHH)(CCC)	C(CCHH)(CH3)(NC)	C(CCN)(H)3	N(CCHH)(CCC)	125.5794	1.356	5	125.5794	1.838	5	125.5794	1.838	5	122.6053	27.024	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:2:1:1:	3:2:	C-4:C-4:N-2:	C-3:O-2:H-1:H-1:	C-3:O-2:	C(CC[6a]CH)(CHHO)(NO)	C(CCN)(OC)(H)2	N(CCC)(OC)	C(CC[6a]CH)(CHHO)(NO)	C(CCN)(OC)(H)2	N(CCC)(OC)	114.8290	0.222	2	114.8290	0.049	2	115.8272	2.516	4	115.8272	2.516	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:2:1:1:	3:2:	C-4:C-4:N-2:	C-3:O-2:H-1:H-1:	C-3:O-2:	C(CHHO)(CH3)(NO)	C(CCN)(ON)(H)2	N(CCC)(OC)	C(CHHO)(CH3)(NO)	C(CCN)(ON)(H)2	N(CCC)(OC)	116.8255	1.875	2	116.8255	3.514	2	115.8272	2.516	4	115.8272	2.516	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:2:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(CH3)(NO)	C(CCN)2(H)2	N(CCC)(OH)	C(CCHH)(CH3)(NO)	C(CCN)2(H)2	N(CCC)(OH)	115.8130	0.000	1	115.8130	0.000	1	115.8130	0.000	1	117.7939	10.867	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:2:	C-4:C-4:N-2:	C-3:N-3:H-1:H-1:	C-3:O-2:	C(CHHN)(CH3)(NO)	C(CCN)(NCC)(H)2	N(CCC)(OH)	C(CHHN)(CH3)(NO)	C(CCN)(NCC)(H)2	N(CCC)(OH)	114.7980	0.000	1	114.7980	0.000	1	114.7980	0.000	1	117.7939	10.867	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:2:	C-4:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:N-2:	C(CC[6a]HH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(CCC)(NC)	C(CC[6a]HH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(CCC)(NC)	122.6955	0.262	2	122.6955	0.069	2	122.6955	0.069	2	117.7939	10.867	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:2:	C-4:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:	C(CC[6a]HH)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(H)2	N(CCC)(OC)	C(CC[6a]HH)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(H)2	N(CCC)(OC)	116.2385	0.398	2	116.2385	0.158	2	116.5607	0.391	3	117.7939	10.867	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:2:	C-4:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	C-3:O-2:	C(CC[6a]HH)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(H)2	N(CCC)(OH)	C(CC[6a]HH)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(H)2	N(CCC)(OH)	117.2050	0.000	1	117.2050	0.000	1	116.5607	0.391	3	117.7939	10.867	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:2:	C[4]-4:C-4:N-2:	N[5]-3:C-3:H-1:H-1:	C-3:O-2:	C(C[4]C[4]2H)(CN[5]HH)(NO)	C(N[5]C[5]2)(CC[4]N)(H)2	N(CC[4]C)(OH)	C(C[4]C[4]2H)(CN[5]HH)(NO)	C(N[5]C[5]2)(CC[4]N)(H)2	N(CC[4]C)(OH)	120.3880	0.000	1	120.3880	0.000	1	120.3880	0.000	1	117.7939	10.867	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:2:	C[4]-4:C-4:N-2:	N[6]-3:C-3:H-1:H-1:	C-3:O-2:	C(C[4]C[4]2H)(CN[6]HH)(NO)	C(N[6]C[6]2)(CC[4]N)(H)2	N(CC[4]C)(OH)	C(C[4]C[4]2H)(CN[6]HH)(NO)	C(N[6]C[6]2)(CC[4]N)(H)2	N(CC[4]C)(OH)	114.0730	0.000	1	114.0730	0.000	1	114.0730	0.000	1	117.7939	10.867	9	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CF3)(NN)	C(CCH)(CCN)(H)2	N(CCC)(NCH)	C(CCHH)(CF3)(NN)	C(CCH)(CCN)(H)2	N(CCC)(NCH)	130.4170	0.000	1	130.4170	0.000	1	118.5352	36.236	6	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CCN)(CNO)(H)2	N(CCC)(NCH)	C(CCHH)(CH3)(NN)	C(CCN)(CNO)(H)2	N(CCC)(NCH)	118.8950	0.000	1	118.8950	0.000	1	118.5352	36.236	6	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CCN)(COO)(H)2	N(CCC)(NCH)	C(CCHH)(CH3)(NN)	C(CCN)(COO)(H)2	N(CCC)(NCH)	115.7935	1.411	2	115.7935	1.990	2	118.5352	36.236	6	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CCN)(COO)(H)2	N(CCC)(NHS)	C(CCHH)(CH3)(NN)	C(CCN)(COO)(H)2	N(CCC)(NHS)	115.1560	0.116	2	115.1560	0.013	2	118.5352	36.236	6	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(CF3)(NN)	C(CC[6a]O)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CCHH)(CF3)(NN)	C(CC[6a]O)(CCN)(H)2	N(NC[6a]H)(CCC)	128.5630	0.000	1	128.5630	0.000	1	119.4309	33.040	7	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(CH3)(NN)	C(CCN)(COO)(H)2	N(NC[6a]H)(CCC)	C(CCHH)(CH3)(NN)	C(CCN)(COO)(H)2	N(NC[6a]H)(CCC)	114.7755	0.811	2	114.7755	0.658	2	119.4309	33.040	7	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(CH3)(NN)	C(CCN)2(H)2	N(NC[6a]H)(CCC)	C(CCHH)(CH3)(NN)	C(CCN)2(H)2	N(NC[6a]H)(CCC)	115.2685	0.028	2	115.2685	0.001	2	119.4309	33.040	7	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C-3:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(CH3)(NN)	C(CCN)2(H)2	N(NNiC)(CCC)	C(CCHH)(CH3)(NN)	C(CCN)2(H)2	N(NNiC)(CCC)	123.6825	0.194	2	123.6825	0.038	2	119.4309	33.040	7	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C-3:N-3:H-1:H-1:	C-3:N-3:	C(CHHN)(CH3)(NN)	C(CCN)(NCC)(H)2	N(CCC)(NCH)	C(CHHN)(CH3)(NN)	C(CCN)(NCC)(H)2	N(CCC)(NCH)	119.2935	0.964	4	119.2935	0.929	4	119.2935	0.929	4	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	N-3:C-3:	C(CC[6a]HH)(CCHH)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CC[6a]HH)(CCHH)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(NC[6a]H)(CCC)	115.2200	0.000	1	115.2200	0.000	1	118.6745	36.807	4	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	N-3:C-3:	C(CC[6a]HH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CC[6a]HH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(NC[6a]H)(CCC)	116.7650	0.000	1	116.7650	0.000	1	118.6745	36.807	4	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	C[6a]-3:C-3:H-1:H-1:	N-3:C-3:	C(CC[6a]HH)2(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CC[6a]HH)2(NN)	C(C[6a]C[6a]2)(CCN)(H)2	N(NC[6a]H)(CCC)	121.3565	8.970	2	121.3565	80.455	2	118.6745	36.807	4	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	N[5a]-3:C-3:H-1:H-1:	C-3:N-3:	C(CN[5a]HH)(CH3)(NN)	C(N[5a]C[5a]2)(CCN)(H)2	N(CCC)(NCH)	C(CN[5a]HH)(CH3)(NN)	C(N[5a]C[5a]2)(CCN)(H)2	N(CCC)(NCH)	117.6445	0.381	2	117.6445	0.145	2	117.6445	0.145	2	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	N[5a]-3:C-3:H-1:H-1:	N-3:C-3:	C(CN[5a]HH)(CN[6]HH)(NN)	C(N[5a]C[5a]2)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CN[5a]HH)(CN[6]HH)(NN)	C(N[5a]C[5a]2)(CCN)(H)2	N(NC[6a]H)(CCC)	120.9127	3.859	3	120.9127	14.890	3	120.9127	14.890	3	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	N[6]-3:C-3:H-1:H-1:	N-3:C-3:	C(CN[5a]HH)(CN[6]HH)(NN)	C(N[6]C[6]2)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CN[5a]HH)(CN[6]HH)(NN)	C(N[6]C[6]2)(CCN)(H)2	N(NC[6a]H)(CCC)	119.9770	6.536	3	119.9770	42.721	3	119.9770	42.721	3	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C-4:C-4:N-2:	S-3:C-3:H-1:H-1:	C-3:N-3:	C(CHHS)2(NN)	C(SPt2)(CCN)(H)2	N(CCC)(NCH)	C(CHHS)2(NN)	C(SPt2)(CCN)(H)2	N(CCC)(NCH)	119.6950	7.348	2	119.6950	53.997	2	119.6950	53.997	2	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	3:3:	C[4]-4:C-4:N-2:	N[5]-3:C-3:H-1:H-1:	C-3:N-3:	C(C[4]C[4]2H)(CN[5]HH)(NN)	C(N[5]C[5]2)(CC[4]N)(H)2	N(CC[4]C)(NCH)	C(C[4]C[4]2H)(CN[5]HH)(NN)	C(N[5]C[5]2)(CC[4]N)(H)2	N(CC[4]C)(NCH)	123.2520	0.000	1	123.2520	0.000	1	123.2520	0.000	1	119.3656	22.504	32	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:1:1:	4:3:	C-4:C-4:N-2:	N[5]-3:C-3:H-1:H-1:	C-4:C-3:	C(CN[5]HH)(CC3)(NC)	C(N[5]C[5]2)(CCN)(H)2	N(CCCH)(CCC)	C(CN[5]HH)(CC3)(NC)	C(N[5]C[5]2)(CCN)(H)2	N(CCCH)(CCC)	124.8590	0.000	1	124.8590	0.000	1	124.8590	0.000	1	124.8590	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:2:1:	3:1:	C-4:C-4:N-2:	C[6a]-3:C-3:O-2:H-1:	C-3:N-1:	C(CC[6a]HO)(CF3)(NN)	C(C[6a]C[6a]2)(CCN)(OH)(H)	N(CCC)(N)	C(CC[6a]HO)(CF3)(NN)	C(C[6a]C[6a]2)(CCN)(OH)(H)	N(CCC)(N)	119.0900	0.000	1	119.0900	0.000	1	119.0900	0.000	1	119.0900	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:2:1:	3:2:	C-4:C-4:N-2:	C[6a]-3:C-3:S-2:H-1:	C-3:O-2:	C(CC[6a]HS)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(SC)(H)	N(CCC)(OH)	C(CC[6a]HS)(CH3)(NO)	C(C[6a]C[6a]2)(CCN)(SC)(H)	N(CCC)(OH)	117.0040	0.000	1	117.0040	0.000	1	117.0040	0.000	1	117.0040	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:3:1:	3:2:	C-4:C-4:N-2:	C[6a]-3:C-3:C-3:H-1:	C-3:N-2:	C(CC[6a]CH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(COO)(H)	N(CCC)(NC)	C(CC[6a]CH)(CH3)(NN)	C(C[6a]C[6a]2)(CCN)(COO)(H)	N(CCC)(NC)	122.9780	0.000	1	122.9780	0.000	1	122.9780	0.000	1	122.9780	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:3:1:	3:3:	C-4:C-4:N-2:	C[6a]-3:C-3:C-3:H-1:	C-3:C-3:	C(CC[6a]CH)(CH3)(NC)	C(C[6a]C[6a]2)(CCN)(COO)(H)	N(CCC)(CCN)	C(CC[6a]CH)(CH3)(NC)	C(C[6a]C[6a]2)(CCN)(COO)(H)	N(CCC)(CCN)	122.4910	0.000	1	122.4910	0.000	1	122.4910	0.000	1	118.2617	14.054	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:3:1:	3:3:	C-4:C-4:N-2:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:N-3:	C(CC[6a]2H)(CH3)(NN)	C(C[6a]C[6a]2)2(CCN)(H)	N(CCC)(NCH)	C(CC[6a]2H)(CH3)(NN)	C(C[6a]C[6a]2)2(CCN)(H)	N(CCC)(NCH)	116.9460	0.000	1	116.9460	0.000	1	116.9460	0.000	1	118.2617	14.054	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:3:1:	3:3:	C-4:C-4:N-2:	C[6a]-3:N-3:C-3:H-1:	N-3:C-3:	C(CC[6a]HN)(CCCH)(NN)	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	N(NC[6a]H)(CCC)	C(CC[6a]HN)(CCCH)(NN)	C(C[6a]C[6a]2)(NC[6a]H)(CCN)(H)	N(NC[6a]H)(CCC)	115.3480	0.000	1	115.3480	0.000	1	115.3480	0.000	1	118.2617	14.054	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:3:1:	3:4:	C[6]-4:C-4:N-2:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:C-4:	C(C[6]C[6]2C)(CC[6a]2H)(NC)	C(C[6a]C[6a]2)2(CC[6]N)(H)	N(CC[6]C)(CCCH)	C(C[6]C[6]2C)(CC[6a]2H)(NC)	C(C[6a]C[6a]2)2(CC[6]N)(H)	N(CC[6]C)(CCCH)	128.7940	0.000	1	128.7940	0.000	1	128.7940	0.000	1	128.7940	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:3:2:	3:1:	C-4:P-4:N-2:	C[6a]-3:C-3:C-3:O-2:	C-3:N-1:	C(CC[6a]CO)(PO3)(NN)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	N(CCP)(N)	C(CC[6a]CO)(PO3)(NN)	C(C[6a]C[6a]2)(CNP)(COO)(OH)	N(CCP)(N)	118.1730	0.000	1	118.1730	0.000	1	118.1730	0.000	1	118.1730	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:3:3:3:	3:3:	C[6]-4:C-4:N-2:	C[6a]-3:C[6a]-3:C-3:C-3:	C[6a]-3:C-3:	C(C[6]C[6]2H)(CC[6a]2C)(NC[6a])	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	N(C[6a]C[6a]2)(CC[6]C)	C(C[6]C[6]2H)(CC[6a]2C)(NC[6a])	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	N(C[6a]C[6a]2)(CC[6]C)	114.9500	0.000	1	114.9500	0.000	1	114.9500	0.000	1	114.9500	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:4:1:1:	3:3:	C[5]-4:C-4:N-2:	C-3:C-4:H-1:H-1:	C-3:N-3:	C(C[5]C[5]2H)(CCHH)(NN)	C(CC[5]N)(CCHH)(H)2	N(CC[5]C)(NHS)	C(C[5]C[5]2H)(CCHH)(NN)	C(CC[5]N)(CCHH)(H)2	N(CC[5]C)(NHS)	123.0875	0.023	2	123.0875	0.001	2	123.0875	0.001	2	124.2075	1.694	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:4:1:1:	3:3:	C[5]-4:C-4:N-2:	C-3:C-4:H-1:H-1:	N-3:C-3:	C(C[5]C[5]2H)(CCHH)(NN)	C(CC[5]N)(CCHH)(H)2	N(NC[6a]H)(CC[5]C)	C(C[5]C[5]2H)(CCHH)(NN)	C(CC[5]N)(CCHH)(H)2	N(NC[6a]H)(CC[5]C)	125.1490	0.000	1	125.1490	0.000	1	125.1490	0.000	1	124.2075	1.694	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:4:1:1:	3:3:	C[6]-4:C-4:N-2:	C-3:C-4:H-1:H-1:	N-3:C-3:	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	C(CC[6]N)(CCHH)(H)2	N(NC[6a]H)(CC[6]C)	C(C[6]C[6,6]C[6]C)(CCHH)(NN)	C(CC[6]N)(CCHH)(H)2	N(NC[6a]H)(CC[6]C)	125.5060	0.000	1	125.5060	0.000	1	125.5060	0.000	1	124.2075	1.694	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:4:3:1:	3:2:	C-4:C-4:N-2:	C[6a]-3:C-4:C-3:H-1:	C-3:O-2:	C(CC[6a]CH)(CHHO)(NO)	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	N(CCC)(OC)	C(CC[6a]CH)(CHHO)(NO)	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	N(CCC)(OC)	128.4590	0.338	2	128.4590	0.114	2	128.4590	0.114	2	128.4590	0.114	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:4:4:1:	3:3:	C[6]-4:C-4:N-2:	C-3:C-4:C-4:H-1:	C-3:N-3:	C(C[6]C[6]2H)(CCCH)(NN)	C(CC[6]N)(CCCH)(CH3)(H)	N(CC[6]C)(NCC)	C(C[6]C[6]2H)(CCCH)(NN)	C(CC[6]N)(CCCH)(CH3)(H)	N(CC[6]C)(NCC)	114.4200	0.000	2	114.4200	0.000	2	114.4200	0.000	2	114.4200	0.000	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:4:4:3:	3:2:	C-4:C-4:N-2:	C[6a]-3:C-4:C-4:C-3:	C-3:O-2:	C(CC[6a]CC)(CC3)(NO)	C(C[6a]C[6a]2)(CH3)2(CCN)	N(CCC)(OH)	C(CC[6a]CC)(CC3)(NO)	C(C[6a]C[6a]2)(CH3)2(CCN)	N(CCC)(OH)	112.1805	0.177	2	112.1805	0.032	2	112.1805	0.032	2	112.1805	0.032	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	3:4:4:4:	3:2:	C[5]-4:C-4:N-2:	C-3:C-4:C-4:C-4:	C-3:O-2:	C(C[5]C[5,6a]2H)(CC3)(NO)	C(CC[5]N)(CH3)3	N(CC[5]C)(OH)	C(C[5]C[5,6a]2H)(CC3)(NO)	C(CC[5]N)(CH3)3	N(CC[5]C)(OH)	116.8400	0.000	1	116.8400	0.000	1	116.8400	0.000	1	116.8400	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	2:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	N-2:C-3:	C(CCHH)(CH3)(NN)	C(CCCH)(CCN)(H)2	N(NC[6a])(CCC)	C(CCHH)(CH3)(NN)	C(CCCH)(CCN)(H)2	N(NC[6a])(CCC)	116.9270	0.000	1	116.9270	0.000	1	116.9270	0.000	1	116.9270	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:2:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCCH)(CCHH)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OC)	C(CCCH)(CCHH)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OC)	124.9300	0.000	1	124.9300	0.000	1	120.4085	18.361	6	120.4085	18.361	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:2:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(CCHS)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OH)	C(CCHH)(CCHS)(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OH)	123.4190	0.000	1	123.4190	0.000	1	120.4085	18.361	6	120.4085	18.361	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:2:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(CH3)(NO)	C(CC[6a]HH)(CCN)(H)2	N(CCC)(OH)	C(CCHH)(CH3)(NO)	C(CC[6a]HH)(CCN)(H)2	N(CCC)(OH)	118.2420	0.000	1	118.2420	0.000	1	120.4085	18.361	6	120.4085	18.361	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:2:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)(CH3)(NO)	C(CH3)(CCN)(H)2	N(CCC)(OC)	C(CCHH)(CH3)(NO)	C(CH3)(CCN)(H)2	N(CCC)(OC)	115.6230	0.000	1	115.6230	0.000	1	120.4085	18.361	6	120.4085	18.361	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:2:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:O-2:	C(CCHH)2(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OC)	C(CCHH)2(NO)	C(CCHH)(CCN)(H)2	N(CCC)(OC)	120.1185	5.877	2	120.1185	34.536	2	120.4085	18.361	6	120.4085	18.361	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CCHS)(NN)	C(CCHH)(CCN)(H)2	N(CCC)(NHS)	C(CCHH)(CCHS)(NN)	C(CCHH)(CCN)(H)2	N(CCC)(NHS)	127.7460	0.000	1	127.7460	0.000	1	119.0659	19.471	33	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CCCO)(CCN)(H)2	N(CCC)(NCH)	C(CCHH)(CH3)(NN)	C(CCCO)(CCN)(H)2	N(CCC)(NCH)	126.4785	0.125	2	126.4785	0.016	2	119.0659	19.471	33	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CCHH)(CCN)(H)2	N(CCC)(NCH)	C(CCHH)(CH3)(NN)	C(CCHH)(CCN)(H)2	N(CCC)(NCH)	117.3268	0.588	4	117.3268	0.345	4	119.0659	19.471	33	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CC[6]HH)(CCN)(H)2	N(CCC)(NHS)	C(CCHH)(CH3)(NN)	C(CC[6]HH)(CCN)(H)2	N(CCC)(NHS)	115.1760	0.000	1	115.1760	0.000	1	119.0659	19.471	33	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CC[6a]CH)(CCN)(H)2	N(CCC)(NCH)	C(CCHH)(CH3)(NN)	C(CC[6a]CH)(CCN)(H)2	N(CCC)(NCH)	116.6720	0.000	1	116.6720	0.000	1	119.0659	19.471	33	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CC[6a]HH)(CCN)(H)2	N(CCC)(NCH)	C(CCHH)(CH3)(NN)	C(CC[6a]HH)(CCN)(H)2	N(CCC)(NCH)	116.7526	0.402	5	116.7526	0.162	5	119.0659	19.471	33	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)(CH3)(NN)	C(CH3)(CCN)(H)2	N(CCC)(NCH)	C(CCHH)(CH3)(NN)	C(CH3)(CCN)(H)2	N(CCC)(NCH)	116.3648	0.665	4	116.3648	0.442	4	119.0659	19.471	33	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)2(NN)	C(CCHH)(CCN)(H)2	N(CCC)(NCH)	C(CCHH)2(NN)	C(CCHH)(CCN)(H)2	N(CCC)(NCH)	119.8111	5.087	12	119.8111	25.875	12	119.0659	19.471	33	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CCHH)2(NN)	C(CH3)(CCN)(H)2	N(CCC)(NCH)	C(CCHH)2(NN)	C(CH3)(CCN)(H)2	N(CCC)(NCH)	121.5915	6.188	2	121.5915	38.290	2	119.0659	19.471	33	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-3:N-3:	C(CC[5]HH)(CCHH)(NN)	C(CH3)(CCN)(H)2	N(CCC)(NHS)	C(CC[5]HH)(CCHH)(NN)	C(CH3)(CCN)(H)2	N(CCC)(NHS)	117.1790	0.000	1	117.1790	0.000	1	119.0659	19.471	33	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(CH3)(NN)	C(CCCN)(CCN)(H)2	N(NCuC)(CCC)	C(CCHH)(CH3)(NN)	C(CCCN)(CCN)(H)2	N(NCuC)(CCC)	117.2785	1.129	2	117.2785	1.275	2	119.7712	22.234	14	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)(CH3)(NN)	C(CH3)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CCHH)(CH3)(NN)	C(CH3)(CCN)(H)2	N(NC[6a]H)(CCC)	117.0563	0.432	3	117.0563	0.187	3	119.7712	22.234	14	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)2(NN)	C(CCHH)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CCHH)2(NN)	C(CCHH)(CCN)(H)2	N(NC[6a]H)(CCC)	120.2760	5.604	6	120.2760	31.401	6	119.7712	22.234	14	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CCHH)2(NN)	C(CH3)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CCHH)2(NN)	C(CH3)(CCN)(H)2	N(NC[6a]H)(CCC)	121.3600	6.429	2	121.3600	41.332	2	119.7712	22.234	14	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[6a]HH)(CCHH)(NN)	C(CH3)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CC[6a]HH)(CCHH)(NN)	C(CH3)(CCN)(H)2	N(NC[6a]H)(CCC)	126.6950	0.000	1	126.6950	0.000	1	119.7712	22.234	14	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C[5]-4:C-3:H-1:H-1:	C-3:N-3:	C(CC[5]HH)(CCHH)(NN)	C(C[5]N[5,5]C[5]H)(CCN)(H)2	N(CCC)(NHS)	C(CC[5]HH)(CCHH)(NN)	C(C[5]N[5,5]C[5]H)(CCN)(H)2	N(CCC)(NHS)	125.8760	0.000	1	125.8760	0.000	1	125.8760	0.000	1	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C[5]-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[5]HH)(CH3)(NN)	C(C[5]C[5]O[5]H)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CC[5]HH)(CH3)(NN)	C(C[5]C[5]O[5]H)(CCN)(H)2	N(NC[6a]H)(CCC)	114.8850	0.000	1	114.8850	0.000	1	114.8850	0.000	1	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	C[6]-4:C-3:H-1:H-1:	N-3:C-3:	C(CC[6]HH)(CCCH)(NN)	C(C[6]C[6]2O)(CCN)(H)2	N(NC[6a]H)(CCC)	C(CC[6]HH)(CCCH)(NN)	C(C[6]C[6]2O)(CCN)(H)2	N(NC[6a]H)(CCC)	125.7680	0.000	1	125.7680	0.000	1	125.7680	0.000	1	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	3:3:	C-4:C-4:N-2:	P[6]-4:C-3:H-1:H-1:	C-3:N-3:	C(CP[6]HH)(CH3)(NN)	C(P[6]O[6]2O)(CCN)(H)2	N(CCC)(NCH)	C(CP[6]HH)(CH3)(NN)	C(P[6]O[6]2O)(CCN)(H)2	N(CCC)(NCH)	126.4100	0.000	1	126.4100	0.000	1	126.4100	0.000	1	119.5865	21.359	51	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	4:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(CF3)(NC)	C(CC[6a]HH)(CCN)(H)2	N(CC[6a]HH)(CCC)	C(CCHH)(CF3)(NC)	C(CC[6a]HH)(CCN)(H)2	N(CC[6a]HH)(CCC)	129.9240	0.000	2	129.9240	0.000	2	122.4344	26.323	7	122.4344	26.323	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:1:1:	4:3:	C-4:C-4:N-2:	C-4:C-3:H-1:H-1:	C-4:C-3:	C(CCHH)(CH3)(NC)	C(CCCN)(CCN)(H)2	N(CCHH)(CCC)	C(CCHH)(CH3)(NC)	C(CCCN)(CCN)(H)2	N(CCHH)(CCC)	119.4386	0.468	5	119.4386	0.219	5	122.4344	26.323	7	122.4344	26.323	7	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:2:1:	3:2:	C-4:C-4:N-2:	C-4:C-3:O-2:H-1:	C-3:O-2:	C(CCHO)(CH3)(NO)	C(CC[6a]HH)(CCN)(OC)(H)	N(CCC)(OH)	C(CCHO)(CH3)(NO)	C(CC[6a]HH)(CCN)(OC)(H)	N(CCC)(OH)	114.3835	0.060	2	114.3835	0.004	2	114.3835	0.004	2	114.3835	0.004	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:2:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:O-2:H-1:	N-3:C-3:	C(CCHO)(CH3)(NN)	C(CCHH)(CCN)(OC)(H)	N(NC[6a]H)(CCC)	C(CCHO)(CH3)(NN)	C(CCHH)(CCN)(OC)(H)	N(NC[6a]H)(CCC)	114.7720	0.000	1	114.7720	0.000	1	114.7720	0.000	1	115.5827	0.497	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:2:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:S-2:H-1:	C-3:N-3:	C(CCHH)(CCHS)(NN)	C(CCHH)(CCN)(SC)(H)	N(CCC)(NHS)	C(CCHH)(CCHS)(NN)	C(CCHH)(CCN)(SC)(H)	N(CCC)(NHS)	116.0500	0.000	1	116.0500	0.000	1	115.9880	0.008	2	115.5827	0.497	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:2:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:S-2:H-1:	C-3:N-3:	C(CCHS)(CH3)(NN)	C(CH3)(CCN)(SH)(H)	N(CCC)(NCH)	C(CCHS)(CH3)(NN)	C(CH3)(CCN)(SH)(H)	N(CCC)(NCH)	115.9260	0.000	1	115.9260	0.000	1	115.9880	0.008	2	115.5827	0.497	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:3:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:C-3:H-1:	C-3:C-3:	C(CCCH)(CCHN)(NC)	C(CC3)(CCH)(CCN)(H)	N(CCC)(CCH)	C(CCCH)(CCHN)(NC)	C(CC3)(CCH)(CCN)(H)	N(CCC)(CCH)	126.4510	0.000	1	126.4510	0.000	1	122.6493	10.894	3	120.6030	24.012	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:3:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:C-3:H-1:	C-3:C-3:	C(CCCH)(CH3)(NC)	C(CCHH)(CCN)2(H)	N(CCC)2	C(CCCH)(CH3)(NC)	C(CCHH)(CCN)2(H)	N(CCC)2	120.7485	0.329	2	120.7485	0.108	2	122.6493	10.894	3	120.6030	24.012	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:3:3:1:	3:3:	C-4:C-4:N-2:	C-4:C-3:N-3:H-1:	C-3:C-3:	C(CCCH)(CCHN)(NC)	C(CCCH)(CCN)(NCC)(H)	N(CCC)(CCH)	C(CCCH)(CCHN)(NC)	C(CCCH)(CCN)(NCC)(H)	N(CCC)(CCH)	114.4640	0.000	1	114.4640	0.000	1	114.4640	0.000	1	120.6030	24.012	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:3:1:	2:3:	C-4:C-4:N-2:	C-4:C-4:C-3:H-1:	O-2:C-3:	C(CCCH)(CH3)(NO)	C(CC[6a]C[6]H)(CH3)(CCN)(H)	N(OC[3])(CCC)	C(CCCH)(CH3)(NO)	C(CC[6a]C[6]H)(CH3)(CCN)(H)	N(OC[3])(CCC)	127.7630	0.000	1	127.7630	0.000	1	127.7630	0.000	1	127.7630	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:3:1:	3:2:	C-4:C-4:N-2:	C-4:C-4:C-3:H-1:	C-3:O-2:	C(CCCH)(CCHH)(NO)	C(CCHH)(CHHN)(CCN)(H)	N(CCC)(OC)	C(CCCH)(CCHH)(NO)	C(CCHH)(CHHN)(CCN)(H)	N(CCC)(OC)	114.4430	0.000	1	114.4430	0.000	1	114.4430	0.000	1	118.1730	19.847	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:3:1:	3:2:	C-4:C-4:N-2:	N-4:C-4:C-3:H-1:	C-3:O-2:	C(CCHN)2(NO)	C(NCuCH)(CH3)(CCN)(H)	N(CCC)(OH)	C(CCHN)2(NO)	C(NCuCH)(CH3)(CCN)(H)	N(CCC)(OH)	119.9070	4.583	4	119.9070	21.006	4	119.9070	21.006	4	118.1730	19.847	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:3:1:	3:2:	C-4:C-4:N-2:	S-4:C-4:C-3:H-1:	C-3:O-2:	C(CCHH)(CCHS)(NO)	C(SC[6a]OO)(CCHH)(CCN)(H)	N(CCC)(OH)	C(CCHH)(CCHS)(NO)	C(SC[6a]OO)(CCHH)(CCN)(H)	N(CCC)(OH)	114.9670	0.000	1	114.9670	0.000	1	114.9670	0.000	1	118.1730	19.847	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:3:1:	3:3:	C-4:C-4:N-2:	C-4:C-4:C-3:H-1:	N-3:C-3:	C(CCCH)(CH3)(NN)	C(CH3)2(CCN)(H)	N(NC[6a]H)(CCC)	C(CCCH)(CH3)(NN)	C(CH3)2(CCN)(H)	N(NC[6a]H)(CCC)	117.5140	0.000	1	117.5140	0.000	1	119.4157	20.958	3	119.4157	20.958	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:3:1:	3:3:	C-4:C-4:N-2:	C-4:C-4:C-3:H-1:	N-3:C-3:	C(CC[6]HH)(CCCH)(NN)	C(CH3)2(CCN)(H)	N(NC[6a]H)(CCC)	C(CC[6]HH)(CCCH)(NN)	C(CH3)2(CCN)(H)	N(NC[6a]H)(CCC)	116.0950	0.000	1	116.0950	0.000	1	119.4157	20.958	3	119.4157	20.958	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:3:1:	3:3:	C-4:C-4:N-2:	C-4:C-4:C-3:H-1:	N-3:C-3:	C(CC[6a]HN)(CCCH)(NN)	C(CH3)2(CCN)(H)	N(NC[6a]H)(CCC)	C(CC[6a]HN)(CCCH)(NN)	C(CH3)2(CCN)(H)	N(NC[6a]H)(CCC)	124.6380	0.000	1	124.6380	0.000	1	119.4157	20.958	3	119.4157	20.958	3	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:3:1:	4:3:	C-4:C-4:N-2:	C-4:C-4:C-3:H-1:	C-4:C-3:	C(CCCH)(CC3)(NC)	C(CH3)2(CCN)(H)	N(CCHH)(CCC)	C(CCCH)(CC3)(NC)	C(CH3)2(CCN)(H)	N(CCHH)(CCC)	125.6520	0.000	1	125.6520	0.000	1	125.6520	0.000	1	125.6520	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:3:3:	3:2:	C-4:C-4:N-2:	C-4:C-4:C-3:N-3:	C-3:O-2:	C(CCCN)(CH3)(NO)	C(CH3)2(CCN)(NHO)	N(CCC)(OH)	C(CCCN)(CH3)(NO)	C(CH3)2(CCN)(NHO)	N(CCC)(OH)	116.2360	0.000	1	116.2360	0.000	1	116.2360	0.000	1	116.2360	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	3:1:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)2(NH)	C(CC[5]CC)(CH3)2(CCN)	N(CCC)(H)	C(CC3)2(NH)	C(CC[5]CC)(CH3)2(CCN)	N(CCC)(H)	116.2180	0.000	1	116.2180	0.000	1	115.9140	0.185	2	115.9140	0.185	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	3:1:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-3:H-1:	C(CC3)2(NH)	C(CH3)3(CCN)	N(CCC)(H)	C(CC3)2(NH)	C(CH3)3(CCN)	N(CCC)(H)	115.6100	0.000	1	115.6100	0.000	1	115.9140	0.185	2	115.9140	0.185	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	3:2:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-3:N-2:	C(CC3)2(NN)	C(CH3)3(CCN)	N(CCC)(NP)	C(CC3)2(NN)	C(CH3)3(CCN)	N(CCC)(NP)	118.0500	6.253	4	118.0500	39.095	4	118.0500	39.095	4	120.0632	33.190	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	3:2:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-3:O-2:	C(CC[6a]CC)(CC3)(NO)	C(CH3)3(CCN)	N(CCC)(OH)	C(CC[6a]CC)(CC3)(NO)	C(CH3)3(CCN)	N(CCC)(OH)	124.0895	0.177	2	124.0895	0.032	2	124.0895	0.032	2	120.0632	33.190	6	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	3:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-3:N-3:	C(CC3)(CH3)(NN)	C(CH3)3(CCN)	N(CCC)(NCH)	C(CC3)(CH3)(NN)	C(CH3)3(CCN)	N(CCC)(NCH)	117.3650	0.132	2	117.3650	0.017	2	117.7205	19.028	4	117.7205	19.028	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	3:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-3:N-3:	C(CC3)2(NN)	C(CH3)3(CCN)	N(CCC)(NHH)	C(CC3)2(NN)	C(CH3)3(CCN)	N(CCC)(NHH)	118.0760	7.521	2	118.0760	56.562	2	117.7205	19.028	4	117.7205	19.028	4	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CC3)2(NC)	C(CH3)3(CCN)	N(CFeNN)(CCC)	C(CC3)2(NC)	C(CH3)3(CCN)	N(CFeNN)(CCC)	119.2670	7.249	2	119.2670	52.552	2	119.0430	17.799	4	118.3401	7.603	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CCCH)(CC3)(NC)	C(CCCO)(CH3)2(CCN)	N(CCHH)(CCC)	C(CCCH)(CC3)(NC)	C(CCCO)(CH3)2(CCN)	N(CCHH)(CCC)	118.2510	0.000	1	118.2510	0.000	1	119.0430	17.799	4	118.3401	7.603	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	C-4:C-3:	C(CN[5]HH)(CC3)(NC)	C(CH3)3(CCN)	N(CCCH)(CCC)	C(CN[5]HH)(CC3)(NC)	C(CH3)3(CCN)	N(CCCH)(CCC)	119.3870	0.000	1	119.3870	0.000	1	119.0430	17.799	4	118.3401	7.603	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	Nb-4:C-3:	C(CC3)2(NNb)	C(CH3)3(CCN)	N(NbN3)(CCC)	C(CC3)2(NNb)	C(CH3)3(CCN)	N(NbN3)(CCC)	117.9627	2.963	4	117.9627	8.780	4	117.9886	3.896	8	118.3401	7.603	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	4:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	Nb-4:C-3:	C(CC3)2(NNb)	C(CH3)3(CCN)	N(NbNNO)(CCC)	C(CC3)2(NNb)	C(CH3)3(CCN)	N(NbNNO)(CCC)	118.0145	0.555	4	118.0145	0.308	4	117.9886	3.896	8	118.3401	7.603	12	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	4:4:2:	4:4:4:3:	5:3:	C-4:C-4:N-2:	C-4:C-4:C-4:C-3:	Nb-5:C-3:	C(CC3)2(NNb)	C(CH3)3(CCN)	N(NbNNOO)(CCC)	C(CC3)2(NNb)	C(CH3)3(CCN)	N(NbNNOO)(CCC)	117.9660	2.094	2	117.9660	4.387	2	117.9660	4.387	2	117.9660	4.387	2	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	5:2:4:	3:4:4:4:	3:3:	C[3x3,4,3x5,14x6]-5:N-2:C-4:	C-3:C-4:C-4:C-4:	C-3:C[6a]-3:	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(CC3)	C(CC[3x3,4,3x5,14x6]N)(CH3)3	N(CC[3x3,4,3x5,14x6]C)(C[6a]C[6a]2)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(NC[6a])(CC3)	C(CC[3x3,4,3x5,14x6]N)(CH3)3	N(CC[3x3,4,3x5,14x6]C)(C[6a]C[6a]2)	128.9363	0.421	8	128.9363	0.178	8	128.9363	0.178	8	128.9363	0.178	8	121.4649	26.216	2463	121.4649	26.216	2463
930	490	941	0:SP2_SP2_SP3	C	C	N	6:2:4:	3:4:4:4:	3:3:	C[5x3,5x5,20x6]-6:N-2:C-4:	C-3:C-4:C-4:C-4:	C-3:C[6a]-3:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC[6a])(CC3)	C(CC[5x3,5x5,20x6]N)(CH3)3	N(CC[5x3,5x5,20x6]C)(C[6a]C[6a]2)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(NC[6a])(CC3)	C(CC[5x3,5x5,20x6]N)(CH3)3	N(CC[5x3,5x5,20x6]C)(C[6a]C[6a]2)	129.6700	0.000	1	129.6700	0.000	1	129.6700	0.000	1	129.6700	0.000	1	121.4649	26.216	2463	121.4649	26.216	2463
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:1:1:1:	3:	C-3:C-4:I-1:	C-3:F-1:H-1:H-1:	C-3:	C(CC[6a]P)(CFHH)(I)	C(CCI)(F)(H)2	I(CCC)	C(CC[6a]P)(CFHH)(I)	C(CCI)(F)(H)2	I(CCC)	112.0854	0.708	5	112.0854	0.502	5	112.0798	0.401	6	112.0544	0.270	9	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:1:1:1:	3:	C-3:C-4:I-1:	C-3:F-1:H-1:H-1:	C-3:	C(CC[6a]P[6])(CFHH)(I)	C(CCI)(F)(H)2	I(CCC)	C(CC[6a]P[6])(CFHH)(I)	C(CCI)(F)(H)2	I(CCC)	112.0520	0.000	1	112.0520	0.000	1	112.0798	0.401	6	112.0544	0.270	9	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:1:1:1:	3:	C-3:C-4:I-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]C)(CH3)(I)	C(CCI)(H)3	I(CCC)	C(CC[6a]C)(CH3)(I)	C(CCI)(H)3	I(CCC)	111.7790	0.000	1	111.7790	0.000	1	111.7790	0.000	1	112.0544	0.270	9	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:1:1:1:	3:	C-3:C-4:I-1:	C-3:H-1:H-1:I-1:	C-3:	C(CC[6a]P)(CHHI)(I)	C(CCI)(H)2(I)	I(CCC)	C(CC[6a]P)(CHHI)(I)	C(CCI)(H)2(I)	I(CCC)	112.1160	0.252	2	112.1160	0.063	2	112.1160	0.063	2	112.0544	0.270	9	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:2:1:1:	3:	C-3:C-4:I-1:	C-3:N-2:H-1:H-1:	C-3:	C(CC[6a]P)(CHHN)(I)	C(CCI)(NN)(H)2	I(CCC)	C(CC[6a]P)(CHHN)(I)	C(CCI)(NN)(H)2	I(CCC)	112.0865	0.491	4	112.0865	0.241	4	112.0865	0.241	4	113.0308	2.799	6	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:2:1:1:	3:	C-3:C-4:I-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6a]I)(CHHO)(I)	C(CCI)(OC)(H)2	I(CCC)	C(CC[6a]I)(CHHO)(I)	C(CCI)(OC)(H)2	I(CCC)	113.7860	0.000	1	113.7860	0.000	1	113.7860	0.000	1	113.0308	2.799	6	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:2:1:1:	3:	C[5]-3:C-4:I-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5]C[5]O[5])(CHHO)(I)	C(CC[5]I)(OC)(H)2	I(CC[5]C)	C(C[5]C[5]O[5])(CHHO)(I)	C(CC[5]I)(OC)(H)2	I(CC[5]C)	116.0530	0.000	1	116.0530	0.000	1	116.0530	0.000	1	113.0308	2.799	6	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:2:2:1:	3:	C-3:C-4:I-1:	C-3:O-2:O-2:H-1:	C-3:	C(CC[6a]I)(CHOO)(I)	C(CCI)(OC)2(H)	I(CCC)	C(CC[6a]I)(CHOO)(I)	C(CCI)(OC)2(H)	I(CCC)	112.5025	0.368	2	112.5025	0.136	2	112.5025	0.136	2	112.5025	0.136	2	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:I-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6,6a]O[6])(CCHH)(I)	C(CC[6]I)(CCHH)(H)2	I(CC[6]C)	C(C[6]C[6,6a]O[6])(CCHH)(I)	C(CC[6]I)(CCHH)(H)2	I(CC[6]C)	113.5435	0.675	2	113.5435	0.456	2	113.5435	0.456	2	113.5435	0.456	2	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:I-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5,6a]O[5])(CC3)(I)	C(CC[5]I)(CH3)3	I(CC[5]C)	C(C[5]C[5,6a]O[5])(CC3)(I)	C(CC[5]I)(CH3)3	I(CC[5]C)	118.4060	0.000	1	118.4060	0.000	1	118.4060	0.000	1	115.7487	12.108	3	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:I-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]C[6]2)(CC3)(I)	C(CC[6]I)(CH3)3	I(CC[6]C)	C(C[6]C[6]2)(CC3)(I)	C(CC[6]I)(CH3)3	I(CC[6]C)	114.4200	3.691	2	114.4200	13.624	2	114.4200	13.624	2	115.7487	12.108	3	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	4:3:1:1:	3:	C-3:C-4:I-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]O)(CCHH)(I)	C(CCHH)(CCI)(H)2	I(CCC)	C(CC[6a]O)(CCHH)(I)	C(CCHH)(CCI)(H)2	I(CCC)	115.0830	0.000	1	115.0830	0.000	1	115.0830	0.000	1	115.0830	0.000	1	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	3:4:1:	4:3:2:1:	3:	C-3:C-4:I-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]I)(CCHO)(I)	C(CCCH)(CCI)(OH)(H)	I(CCC)	C(CC[6a]I)(CCHO)(I)	C(CCCH)(CCI)(OH)(H)	I(CCC)	113.8200	0.000	1	113.8200	0.000	1	113.8200	0.000	1	113.8200	0.000	1	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	2:3:1:1:	3:	C-4:C-3:I-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCI)(I)	C(OC[6a])(CCI)(H)2	I(CCC)	C(CHHO)(CCI)(I)	C(OC[6a])(CCI)(H)2	I(CCC)	107.2200	0.000	1	107.2200	0.000	1	112.1430	18.178	3	112.1430	18.178	3	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	2:3:1:1:	3:	C-4:C-3:I-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CHI)(I)	C(OC[6a])(CCI)(H)2	I(CCC)	C(CHHO)(CHI)(I)	C(OC[6a])(CCI)(H)2	I(CCC)	114.6045	0.053	2	114.6045	0.003	2	112.1430	18.178	3	112.1430	18.178	3	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:1:1:1:	3:	C-4:C-3:I-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCH)(I)	C(CCI)(H)3	I(CCC)	C(CH3)(CCH)(I)	C(CCI)(H)3	I(CCC)	113.4443	1.159	3	113.4443	1.344	3	113.6855	0.677	6	113.6855	0.677	6	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:1:1:1:	3:	C-4:C-3:I-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCO)(I)	C(CCI)(H)3	I(CCC)	C(CH3)(CCO)(I)	C(CCI)(H)3	I(CCC)	113.9267	0.418	3	113.9267	0.175	3	113.6855	0.677	6	113.6855	0.677	6	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:2:1:1:	3:	C-4:C-3:I-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CCI)(I)	C(CCI)(OH)(H)2	I(CCC)	C(CHHO)(CCI)(I)	C(CCI)(OH)(H)2	I(CCC)	112.0800	0.000	1	112.0800	0.000	1	111.8773	0.175	4	111.8773	0.175	4	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:2:1:1:	3:	C-4:C-3:I-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CCP)(I)	C(CCI)(OH)(H)2	I(CCC)	C(CHHO)(CCP)(I)	C(CCI)(OH)(H)2	I(CCC)	112.3430	0.000	1	112.3430	0.000	1	111.8773	0.175	4	111.8773	0.175	4	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:2:1:1:	3:	C-4:C-3:I-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CHS)(I)	C(CCI)(OH)(H)2	I(CCC)	C(CHHO)(CHS)(I)	C(CCI)(OH)(H)2	I(CCC)	111.5430	0.209	2	111.5430	0.044	2	111.8773	0.175	4	111.8773	0.175	4	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:3:1:1:	3:	C-4:C-3:I-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CSeH)(I)	C(CCI)(NCH)(H)2	I(CCC)	C(CHHN)(CSeH)(I)	C(CCI)(NCH)(H)2	I(CCC)	116.5540	0.000	2	116.5540	0.000	2	116.5540	0.000	2	114.8359	1.035	14	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:3:1:1:	3:	C-4:C-3:I-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CHN)(I)	C(C[5a]C[5a,6a]C[5a])(CCI)(H)2	I(CCC)	C(CC[5a]HH)(CHN)(I)	C(C[5a]C[5a,6a]C[5a])(CCI)(H)2	I(CCC)	116.0230	0.000	1	116.0230	0.000	1	116.0230	0.000	1	114.8359	1.035	14	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:3:1:1:	3:	C-4:C-3:I-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCH)(I)	C(N[5]C[5,6]C[5])(CCI)(H)2	I(CCC)	C(CN[5]HH)(CCH)(I)	C(N[5]C[5,6]C[5])(CCI)(H)2	I(CCC)	114.9870	0.000	1	114.9870	0.000	1	114.4454	0.185	9	114.8359	1.035	14	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:3:1:1:	3:	C-4:C-3:I-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCI)(I)	C(N[5]C[5]2)(CCI)(H)2	I(CCC)	C(CN[5]HH)(CCI)(I)	C(N[5]C[5]2)(CCI)(H)2	I(CCC)	114.3777	0.406	8	114.3777	0.165	8	114.4454	0.185	9	114.8359	1.035	14	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:3:1:1:	3:	C-4:C-3:I-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CC[6a]P)(I)	C(N[5a]C[5a]N[5a])(CCI)(H)2	I(CCC)	C(CN[5a]HH)(CC[6a]P)(I)	C(N[5a]C[5a]N[5a])(CCI)(H)2	I(CCC)	113.1260	0.000	1	113.1260	0.000	1	113.1260	0.000	1	114.8359	1.035	14	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:3:1:1:	3:	C-4:C-3:I-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHI)(I)	C(N[6]C[6,6a]C[6])(CCI)(H)2	I(CCC)	C(CN[6]HH)(CHI)(I)	C(N[6]C[6,6a]C[6])(CCI)(H)2	I(CCC)	115.4370	0.000	1	115.4370	0.000	1	115.4370	0.000	1	114.8359	1.035	14	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:3:3:1:	3:	C-4:C-3:I-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CCI)(I)	C(C[6a]C[6a]2)2(CCI)(H)	I(CCC)	C(CC[6a]2H)(CCI)(I)	C(C[6a]C[6a]2)2(CCI)(H)	I(CCC)	111.2800	0.000	1	111.2800	0.000	1	111.2800	0.000	1	113.5563	2.433	4	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:3:3:1:	3:	C-4:C-3:I-1:	N[5a]-3:C-3:N-3:H-1:	C-3:	C(CN[5a]HN)(CHH)(I)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	I(CCC)	C(CN[5a]HN)(CHH)(I)	C(N[5a]N[5a]2)(CCI)(NCS)(H)	I(CCC)	114.7570	0.000	1	114.7570	0.000	1	114.7570	0.000	1	113.5563	2.433	4	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:3:3:1:	3:	C-4:C-3:I-1:	N[5a]-3:N-3:C-3:H-1:	C-3:	C(CN[5a]HN)(CHH)(I)	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	I(CCC)	C(CN[5a]HN)(CHH)(I)	C(N[5a]C[5a,6a]C[5a])(NC[6a]S)(CCI)(H)	I(CCC)	114.3160	0.000	1	114.3160	0.000	1	114.0940	0.099	2	113.5563	2.433	4	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:3:3:1:	3:	C-4:C-3:I-1:	N[5a]-3:N-3:C-3:H-1:	C-3:	C(CN[5a]HN)(CHH)(I)	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	I(CCC)	C(CN[5a]HN)(CHH)(I)	C(N[5a]C[5a]2)(NC[6a]S)(CCI)(H)	I(CCC)	113.8720	0.000	1	113.8720	0.000	1	114.0940	0.099	2	113.5563	2.433	4	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	3:4:3:1:	3:	C-4:C-3:I-1:	N[6,6]-3:C-4:C-3:H-1:	C-3:	C(CN[6,6]CH)(CHH)(I)	C(N[6,6]C[6,6]2)(CH3)(CCI)(H)	I(CCC)	C(CN[6,6]CH)(CHH)(I)	C(N[6,6]C[6,6]2)(CH3)(CCI)(H)	I(CCC)	115.6430	0.000	1	115.6430	0.000	1	115.6430	0.000	1	115.6430	0.000	1	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	4:3:1:1:	3:	C-4:C-3:I-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(I)	C(CC[6a]CH)(CCI)(H)2	I(CCC)	C(CCHH)(CHH)(I)	C(CC[6a]CH)(CCI)(H)2	I(CCC)	114.8460	0.000	1	114.8460	0.000	1	115.0815	0.111	2	115.0815	0.111	2	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	4:3:1:1:	3:	C-4:C-3:I-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(I)	C(CClCH)(CCI)(H)2	I(CCC)	C(CCHH)(CHH)(I)	C(CClCH)(CCI)(H)2	I(CCC)	115.3170	0.000	1	115.3170	0.000	1	115.0815	0.111	2	115.0815	0.111	2	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	4:3:2:1:	3:	C-4:C-3:I-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHP)(I)	C(CH3)(CCI)(OH)(H)	I(CCC)	C(CCHO)(CHP)(I)	C(CH3)(CCI)(OH)(H)	I(CCC)	114.7780	0.000	1	114.7780	0.000	1	114.7780	0.000	1	114.0770	0.983	2	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	4:3:2:1:	3:	C-4:C-3:I-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CC[6a]P)(I)	C(C[5]C[5]2Fe)(CCI)(OC)(H)	I(CCC)	C(CC[5]HO)(CC[6a]P)(I)	C(C[5]C[5]2Fe)(CCI)(OC)(H)	I(CCC)	113.3760	0.000	1	113.3760	0.000	1	113.3760	0.000	1	114.0770	0.983	2	113.7707	3.468	64	113.7707	3.468	64
930	490	944	0:SP2_SP-NON_SP3	C	C	I	4:3:1:	4:4:3:1:	3:	C-4:C-3:I-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(I)	C(CCHH)(CH3)(CCI)(H)	I(CCC)	C(CCCH)(CHH)(I)	C(CCHH)(CH3)(CCI)(H)	I(CCC)	116.1170	0.654	4	116.1170	0.427	4	116.1170	0.427	4	116.1170	0.427	4	113.7707	3.468	64	113.7707	3.468	64
930	490	945	0:SP2_SP3_SP3	C	C	P	3:2:4:	4:4:4:3:	3:3:3:	P-3:N-2:C-4:	C-4:C-4:C-4:C-3:	C[6a]-3:C-3:C-3:	C(PC[6a]C)(NC[6a])(CC3)	C(CH3)3(CNP)	P(C[6a]C[6a]2)(CCN)2	C(PC[6a]C)(NC[6a])(CC3)	C(CH3)3(CNP)	P(C[6a]C[6a]2)(CCN)2	115.7905	1.235	2	115.7905	1.526	2	115.7905	1.526	2	115.7905	1.526	2	118.6053	59.430	12	118.6053	59.430	12
930	490	945	0:SP2_SP3_SP3	C	C	P	3:3:4:	3:1:1:1:	3:3:3:	P-3:C-3:C-4:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(PC[6a]2)(CSiZr)(CH3)	C(CCP)(H)3	P(C[6a]C[6a]2)2(CCC)	C(PC[6a]2)(CSiZr)(CH3)	C(CCP)(H)3	P(C[6a]C[6a]2)2(CCC)	118.9730	0.000	1	118.9730	0.000	1	118.9730	0.000	1	118.9730	0.000	1	118.6053	59.430	12	118.6053	59.430	12
930	490	945	0:SP2_SP3_SP3	C	C	P	3:3:4:	4:4:4:3:	4:4:3:	C-3:P-3:C-4:	C-4:C-4:C-4:C-3:	C[6]-4:P-4:C-3:	C(CC[6a]H)(PC[6]P)(CC3)	C(CH3)3(CCP)	P(C[6]C[6]2H)(PC[6]CO)(CCC)	C(CC[6a]H)(PC[6]P)(CC3)	C(CH3)3(CCP)	P(C[6]C[6]2H)(PC[6]CO)(CCC)	118.8183	7.319	3	118.8183	53.569	3	118.8183	53.569	3	118.8183	53.569	3	118.6053	59.430	12	118.6053	59.430	12
930	490	945	0:SP2_SP3_SP3	C	C	P	3:4:1:	4:4:4:3:	4:4:3:	P-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C[3x6]-4:Ga-4:C-3:	C(PC[3x6]Ga)(CC3)(H)	C(CH3)3(CHP)	P(C[3x6]C[6,6]3)(GaCl3)(CCH)	C(PC[3x6]Ga)(CC3)(H)	C(CH3)3(CHP)	P(C[3x6]C[6,6]3)(GaCl3)(CCH)	131.6690	0.000	1	131.6690	0.000	1	131.6690	0.000	1	132.2185	0.604	2	118.6053	59.430	12	118.6053	59.430	12
930	490	945	0:SP2_SP3_SP3	C	C	P	3:4:1:	4:4:4:3:	4:4:3:	P-3:C-4:H-1:	C-4:C-4:C-4:C-3:	Ga-4:C-4:C-3:	C(PGaC)(CC3)(H)	C(CH3)3(CHP)	P(GaCl3)(CC3)(CCH)	C(PGaC)(CC3)(H)	C(CH3)3(CHP)	P(GaCl3)(CC3)(CCH)	132.7680	0.000	1	132.7680	0.000	1	132.7680	0.000	1	132.2185	0.604	2	118.6053	59.430	12	118.6053	59.430	12
930	490	945	0:SP2_SP3_SP3	C	C	P	3:4:2:	3:1:1:1:	4:3:1:	P-3:C-4:N-2:	C-3:H-1:H-1:H-1:	C[6]-4:C-3:H-1:	C(PC[6]H)(CH3)(NZr)	C(CNP)(H)3	P(C[6]C[6]2H)(CCN)(H)	C(PC[6]H)(CH3)(NZr)	C(CNP)(H)3	P(C[6]C[6]2H)(CCN)(H)	112.0970	0.000	1	112.0970	0.000	1	112.0970	0.000	1	112.0970	0.000	1	118.6053	59.430	12	118.6053	59.430	12
930	490	945	0:SP2_SP3_SP3	C	C	P	3:4:3:	3:1:1:1:	3:3:3:	P-3:C-4:C-3:	C-3:H-1:H-1:H-1:	C[6a]-3:C[6a]-3:C-3:	C(PC[6a]2)(CH3)(CHH)	C(CCP)(H)3	P(C[6a]C[6a]2)2(CCC)	C(PC[6a]2)(CH3)(CHH)	C(CCP)(H)3	P(C[6a]C[6a]2)2(CCC)	113.7860	0.000	1	113.7860	0.000	1	113.7860	0.000	1	113.7860	0.000	1	118.6053	59.430	12	118.6053	59.430	12
930	490	945	0:SP2_SP3_SP3	C	C	P	3:4:4:	3:1:1:1:	3:4:3:	P-3:C-4:C-4:	C-3:H-1:H-1:H-1:	C[6]-3:C-4:C-3:	C(PC[6]C)(CH3)2	C(CCP)(H)3	P(C[6]C[6]2)(CCCH)(CCC)	C(PC[6]C)(CH3)2	C(CCP)(H)3	P(C[6]C[6]2)(CCCH)(CCC)	112.9675	5.344	2	112.9675	28.554	2	112.9675	28.554	2	112.9675	28.554	2	118.6053	59.430	12	118.6053	59.430	12
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	3:1:1:1:	3:	N-2:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(NB[3x3,3x5,12x6])(CH3)(H)	C(CHN)(H)3	H(CCN)	C(NB[3x3,3x5,12x6])(CH3)(H)	C(CHN)(H)3	H(CCN)	119.4780	0.000	1	119.4780	0.000	1	119.4780	0.000	1	124.0262	17.524	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	3:1:1:1:	3:	O-2:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[5a])(CH3)(H)	C(CHO)(H)3	H(CCO)	C(OC[5a])(CH3)(H)	C(CHO)(H)3	H(CCO)	123.5140	0.552	2	123.5140	0.304	2	125.5423	12.495	3	124.0262	17.524	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	3:1:1:1:	3:	O-2:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(OC[6])(CH3)(H)	C(CHO)(H)3	H(CCO)	C(OC[6])(CH3)(H)	C(CHO)(H)3	H(CCO)	129.5990	0.000	1	129.5990	0.000	1	125.5423	12.495	3	124.0262	17.524	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	3:2:1:1:	3:	O-2:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(OC[4])(CHHO)(H)	C(CHO)(OC)(H)2	H(CCO)	C(OC[4])(CHHO)(H)	C(CHO)(OC)(H)2	H(CCO)	104.8030	0.000	1	104.8030	0.000	1	114.1662	72.019	4	114.1662	72.019	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	3:2:1:1:	3:	O-2:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(OC[6a])(CHHO)(H)	C(CHO)(OC)(H)2	H(CCO)	C(OC[6a])(CHHO)(H)	C(CHO)(OC)(H)2	H(CCO)	117.2873	7.041	3	117.2873	49.581	3	114.1662	72.019	4	114.1662	72.019	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	3:3:1:1:	3:	O-2:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(OC[3,3])(CHHN)(H)	C(CHO)(NCC)(H)2	H(CCO)	C(OC[3,3])(CHHN)(H)	C(CHO)(NCC)(H)2	H(CCO)	103.7150	0.000	1	103.7150	0.000	1	103.7150	0.000	1	112.4370	57.737	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	3:3:1:1:	3:	P-2:C-4:H-1:	P-3:C-3:H-1:H-1:	C-3:	C(PC[6a])(CHHP)(H)	C(PC[6a]2)(CHP)(H)2	H(CCP)	C(PC[6a])(CHHP)(H)	C(PC[6a]2)(CHP)(H)2	H(CCP)	116.7980	1.168	2	116.7980	1.365	2	116.7980	1.365	2	112.4370	57.737	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:3:1:1:	3:	N-2:C-4:H-1:	S-4:C-3:H-1:H-1:	C-3:	C(NN[6])(CHHS)(H)	C(SC[6a]OO)(CHN)(H)2	H(CCN)	C(NN[6])(CHHS)(H)	C(SC[6a]OO)(CHN)(H)2	H(CCN)	121.0150	0.000	1	121.0150	0.000	1	121.0150	0.000	1	118.3630	52.683	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:3:1:1:	3:	O-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(H)	C(CCCH)(CHO)(H)2	H(CCO)	C(OC[6a])(CCHH)(H)	C(CCCH)(CHO)(H)2	H(CCO)	124.4040	0.000	1	124.4040	0.000	1	123.4247	6.060	3	118.3630	52.683	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:3:1:1:	3:	O-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(OC[6a])(CCHH)(H)	C(CCHH)(CHO)(H)2	H(CCO)	C(OC[6a])(CCHH)(H)	C(CCHH)(CHO)(H)2	H(CCO)	122.9350	3.268	2	122.9350	10.681	2	123.4247	6.060	3	118.3630	52.683	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:3:1:1:	3:	P-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(PC[6a])(CCHH)(H)	C(CHHP)(CHP)(H)2	H(CCP)	C(PC[6a])(CCHH)(H)	C(CHHP)(CHP)(H)2	H(CCP)	107.4050	0.000	1	107.4050	0.000	1	107.4050	0.000	1	118.3630	52.683	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:3:1:1:	3:	S-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(SC[6a])(CCHH)(H)	C(CCHH)(CHS)(H)2	H(CCS)	C(SC[6a])(CCHH)(H)	C(CCHH)(CHS)(H)2	H(CCS)	111.4840	0.000	1	111.4840	0.000	1	111.4840	0.000	1	118.3630	52.683	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:3:2:1:	3:	O-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(OC[6a])(CCHO)(H)	C(CN[6]HH)(CHO)(OH)(H)	H(CCO)	C(OC[6a])(CCHO)(H)	C(CN[6]HH)(CHO)(OH)(H)	H(CCO)	126.3690	0.000	1	126.3690	0.000	1	126.3690	0.000	1	126.3690	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:3:3:1:	3:	O-2:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(OC[6a])(CCHN)(H)	C(CH3)(CHO)(NCH)(H)	H(CCO)	C(OC[6a])(CCHN)(H)	C(CH3)(CHO)(NCH)(H)	H(CCO)	127.2000	0.000	1	127.2000	0.000	1	127.2000	0.000	1	127.2000	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:3:3:2:	3:	S-2:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(SC[6a])(CCCO)(H)	C(CH3)(CHS)(COO)(OH)	H(CCS)	C(SC[6a])(CCCO)(H)	C(CH3)(CHS)(COO)(OH)	H(CCS)	117.9760	0.000	1	117.9760	0.000	1	117.9760	0.000	1	117.9760	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:4:3:1:	3:	N-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[5])(CCCH)(H)	C(CCHH)2(CHN)(H)	H(CCN)	C(NC[5])(CCCH)(H)	C(CCHH)2(CHN)(H)	H(CCN)	118.0680	0.000	1	118.0680	0.000	1	116.3085	6.192	2	116.3085	6.192	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:4:3:1:	3:	N-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(NN[5])(CCCH)(H)	C(CCCH)2(CHN)(H)	H(CCN)	C(NN[5])(CCCH)(H)	C(CCCH)2(CHN)(H)	H(CCN)	114.5490	0.000	1	114.5490	0.000	1	116.3085	6.192	2	116.3085	6.192	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	2:4:1:	4:4:3:3:	3:	N-2:C-4:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(NC[6a])(CC3)(H)	C(CC3)(CH3)(CHN)2	H(CCN)	C(NC[6a])(CC3)(H)	C(CC3)(CH3)(CHN)2	H(CCN)	118.6475	0.721	2	118.6475	0.519	2	118.6475	0.519	2	118.6475	0.519	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	2:3:1:1:	3:	C-3:C-4:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CHHO)(H)	C(OC[6])(CCH)(H)2	H(CCC)	C(CC[5]H)(CHHO)(H)	C(OC[6])(CCH)(H)2	H(CCC)	118.0570	0.048	2	118.0570	0.002	2	116.8086	1.869	7	116.9718	1.392	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	2:3:1:1:	3:	C-3:C-4:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CC[6]H)(CHHO)(H)	C(OP[6])(CCH)(H)2	H(CCC)	C(CC[6]H)(CHHO)(H)	C(OP[6])(CCH)(H)2	H(CCC)	115.8080	1.543	3	115.8080	2.380	3	116.8086	1.869	7	116.9718	1.392	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	2:3:1:1:	3:	C-3:C-4:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CHHO)(H)	C(OC[6])(CCH)(H)2	H(CCC)	C(CC[6a]C)(CHHO)(H)	C(OC[6])(CCH)(H)2	H(CCC)	116.7440	0.000	1	116.7440	0.000	1	116.8086	1.869	7	116.9718	1.392	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	2:3:1:1:	3:	C-3:C-4:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHO)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	C(CC[6a]H)(CHHO)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	117.3780	0.000	1	117.3780	0.000	1	116.8086	1.869	7	116.9718	1.392	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	2:3:1:1:	3:	C-3:C-4:H-1:	S-2:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CHHS)(H)	C(SC[6a])(CCH)(H)2	H(CCC)	C(CC[6a]C)(CHHS)(H)	C(SC[6a])(CCH)(H)2	H(CCC)	116.7370	0.000	1	116.7370	0.000	1	117.0755	0.229	2	116.9718	1.392	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	2:3:1:1:	3:	C-3:C-4:H-1:	S-2:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHS)(H)	C(SC[6a])(CCH)(H)2	H(CCC)	C(CC[6a]H)(CHHS)(H)	C(SC[6a])(CCH)(H)2	H(CCC)	117.4140	0.000	1	117.4140	0.000	1	117.0755	0.229	2	116.9718	1.392	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	2:3:1:1:	3:	C-3:C-4:H-1:	Se-2:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CSeHH)(H)	C(SeC[6a])(CCH)(H)2	H(CCC)	C(CC[6a]H)(CSeHH)(H)	C(SeC[6a])(CCH)(H)2	H(CCC)	117.9070	0.000	1	117.9070	0.000	1	117.9070	0.000	1	116.9718	1.392	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	2:3:3:1:	3:	C-3:C-4:H-1:	O-2:C-3:C-3:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(OC[6a])(CCH)(COO)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(OC[6a])(CCH)(COO)(H)	H(CCC)	117.9780	1.249	2	117.9780	1.559	2	117.9780	1.559	2	117.9780	1.559	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	2:4:3:1:	3:	C-3:C-4:H-1:	O-2:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(OC[4])(CH3)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(OC[4])(CH3)(CCH)(H)	H(CCC)	118.0870	0.000	1	118.0870	0.000	1	118.0870	0.000	1	117.4030	0.936	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	2:4:3:1:	3:	C-3:C-4:H-1:	S-2:C-4:C-3:H-1:	C-3:	C(CC[6a]2)(CCHS)(H)	C(SC[6a])(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]2)(CCHS)(H)	C(SC[6a])(CCHH)(CCH)(H)	H(CCC)	116.7190	0.000	1	116.7190	0.000	1	116.7190	0.000	1	117.4030	0.936	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CBrC)(CF3)(H)	C(CCH)(F)3	H(CCC)	C(CBrC)(CF3)(H)	C(CCH)(F)3	H(CCC)	116.5740	0.102	2	116.5740	0.010	2	117.3644	0.956	18	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CC[6a]2)(CF3)(H)	C(CCH)(F)3	H(CCC)	C(CC[6a]2)(CF3)(H)	C(CCH)(F)3	H(CCC)	116.0150	0.000	1	116.0150	0.000	1	117.3644	0.956	18	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CC[6a]H)(CF3)(H)	C(CCH)(F)3	H(CCC)	C(CC[6a]H)(CF3)(H)	C(CCH)(F)3	H(CCC)	118.1885	0.751	8	118.1885	0.564	8	117.3644	0.956	18	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CC[6a]N)(CF3)(H)	C(CCH)(F)3	H(CCC)	C(CC[6a]N)(CF3)(H)	C(CCH)(F)3	H(CCC)	117.2160	0.000	1	117.2160	0.000	1	117.3644	0.956	18	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CC[6a]O)(CF3)(H)	C(CCH)(F)3	H(CCC)	C(CC[6a]O)(CF3)(H)	C(CCH)(F)3	H(CCC)	116.1625	0.231	2	116.1625	0.053	2	117.3644	0.956	18	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CC[6a]S)(CF3)(H)	C(CCH)(F)3	H(CCC)	C(CC[6a]S)(CF3)(H)	C(CCH)(F)3	H(CCC)	117.0870	0.711	2	117.0870	0.506	2	117.3644	0.956	18	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CGeH)(CF3)(H)	C(CCH)(F)3	H(CCC)	C(CGeH)(CF3)(H)	C(CCH)(F)3	H(CCC)	117.0865	0.071	2	117.0865	0.005	2	117.3644	0.956	18	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:F-1:F-1:H-1:	C-3:	C(CC[6a]2)(CFFH)(H)	C(CCH)(F)2(H)	H(CCC)	C(CC[6a]2)(CFFH)(H)	C(CCH)(F)2(H)	H(CCC)	117.5260	0.000	1	117.5260	0.000	1	117.5260	0.000	1	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CB[5,5]C)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CB[5,5]C)(CH3)(H)	C(CCH)(H)3	H(CCC)	114.4472	2.294	4	114.4472	5.263	4	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CB[5,5]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CB[5,5]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.9930	0.000	1	116.9930	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[3]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[3]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.5080	0.000	1	116.5080	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[3]O)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[3]O)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.5160	0.088	2	117.5160	0.008	2	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[3x3,4,3x5,14x6]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[3x3,4,3x5,14x6]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.7500	0.000	1	116.7500	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[4]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[4]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.1620	0.958	3	117.1620	0.917	3	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5,5]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[5,5]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	118.2415	0.021	2	118.2415	0.000	2	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5,6]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[5,6]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.2490	0.000	1	117.2490	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]C)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[5]C)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.0793	0.122	3	117.0793	0.015	3	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[5]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.1932	1.677	13	117.1932	2.811	13	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5]N)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[5]N)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.6975	0.431	2	116.6975	0.185	2	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5a]C)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[5a]C)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.4210	0.170	2	116.4210	0.029	2	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5a]Cl)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[5a]Cl)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.7510	0.000	1	116.7510	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5a]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[5a]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.4920	0.636	3	116.4920	0.405	3	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6,6]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6,6]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.7710	0.066	2	117.7710	0.004	2	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6]C)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.3154	0.789	5	116.3154	0.623	5	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.8908	0.783	18	116.8908	0.614	18	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]2)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6a]2)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.6417	0.167	3	116.6417	0.028	3	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6a]C)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.3710	0.509	8	116.3710	0.259	8	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]C[5])(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6a]C[5])(CH3)(H)	C(CCH)(H)3	H(CCC)	116.7037	0.208	4	116.7037	0.043	4	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6a]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.8581	1.452	12	117.8581	2.110	12	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]N)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6a]N)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.6159	0.365	7	116.6159	0.133	7	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]N[6a])(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6a]N[6a])(CH3)(H)	C(CCH)(H)3	H(CCC)	117.0900	0.000	1	117.0900	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]O)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6a]O)(CH3)(H)	C(CCH)(H)3	H(CCC)	111.9290	4.169	2	111.9290	17.381	2	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]Sn)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6a]Sn)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.7340	0.000	1	116.7340	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CClN)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CClN)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.8940	0.000	1	117.8940	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CIrC)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CIrC)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.5730	0.000	1	116.5730	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CIrH)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CIrH)(CH3)(H)	C(CCH)(H)3	H(CCC)	114.3290	0.000	1	114.3290	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CN[5a]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CN[5a]H)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.7000	0.000	1	116.7000	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CPdC)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CPdC)(CH3)(H)	C(CCH)(H)3	H(CCC)	107.3610	0.000	1	107.3610	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CRhC)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CRhC)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.3535	0.907	2	117.3535	0.823	2	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CSiC)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CSiC)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.7920	0.000	1	117.7920	0.000	1	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CSnC)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CSnC)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.1225	0.064	2	116.1225	0.004	2	116.6987	2.741	112	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:I-1:	C-3:	C(CC[5]H)(CHHI)(H)	C(CCH)(H)2(I)	H(CCC)	C(CC[5]H)(CHHI)(H)	C(CCH)(H)2(I)	H(CCC)	118.5070	0.000	1	118.5070	0.000	1	118.5070	0.000	1	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:O-1:	C-3:	C(CC[5]H)(CHHO)(H)	C(CCH)(H)2(O)	H(CCC)	C(CC[5]H)(CHHO)(H)	C(CCH)(H)2(O)	H(CCC)	115.2050	0.000	1	115.2050	0.000	1	116.5260	1.310	3	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C-3:C-4:H-1:	C-3:H-1:H-1:O-1:	C-3:	C(CC[6a]C)(CHHO)(H)	C(CCH)(H)2(O)	H(CCC)	C(CC[6a]C)(CHHO)(H)	C(CCH)(H)2(O)	H(CCC)	117.1865	0.039	2	117.1865	0.002	2	116.5260	1.310	3	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[3]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]C[3]N[3])(CH3)(H)	C(CC[3]H)(H)3	H(CC[3]C)	C(C[3]C[3]N[3])(CH3)(H)	C(CC[3]H)(H)3	H(CC[3]C)	117.6703	0.852	3	117.6703	0.725	3	117.6703	0.725	3	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[4]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[4]C[4,5]C[4])(CH3)(H)	C(CC[4]H)(H)3	H(CC[4]C)	C(C[4]C[4,5]C[4])(CH3)(H)	C(CC[4]H)(H)3	H(CC[4]C)	116.6352	2.035	4	116.6352	4.142	4	116.6352	4.142	4	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5,6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5,6]C[5,5,6,6]C[5,6])(CH3)(H)	C(CC[5,6]H)(H)3	H(CC[5,6]C)	C(C[5,6]C[5,5,6,6]C[5,6])(CH3)(H)	C(CC[5,6]H)(H)3	H(CC[5,6]C)	116.1680	0.000	1	116.1680	0.000	1	116.1680	0.000	1	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]B[5]P[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]B[5]P[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	115.4220	0.346	4	115.4220	0.120	4	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[4,5]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[4,5]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	117.1330	0.000	1	117.1330	0.000	1	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5,5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	115.9945	0.030	2	115.9945	0.001	2	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,5]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5,5]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	117.1377	0.500	4	117.1377	0.250	4	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5,6,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	117.2370	0.000	1	117.2370	0.000	1	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5,6]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	115.9693	1.035	12	115.9693	1.072	12	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6a]C[5,6])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5,6a]C[5,6])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	116.3810	0.000	1	116.3810	0.000	1	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6a]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5,6a]C[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	117.2650	0.130	2	117.2650	0.017	2	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6a]N[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5,6a]N[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	116.7140	0.324	2	116.7140	0.105	2	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5,6a]O[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5,6a]O[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	117.2740	0.000	1	117.2740	0.000	1	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5]2)(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	116.8028	1.012	20	116.8028	1.024	20	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]N[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5]N[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	117.0150	0.512	2	117.0150	0.262	2	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]C[5]O[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]C[5]O[5])(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	117.1968	0.362	5	117.1968	0.131	5	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5]N[5]2)(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	C(C[5]N[5]2)(CH3)(H)	C(CC[5]H)(H)3	H(CC[5]C)	122.3120	0.000	1	122.3120	0.000	1	116.6935	1.450	58	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5]-3:C-4:H-1:	C-3:H-1:H-1:I-1:	C-3:	C(C[5]C[5,5]C[5])(CHHI)(H)	C(CC[5]H)(H)2(I)	H(CC[5]C)	C(C[5]C[5,5]C[5])(CHHI)(H)	C(CC[5]H)(H)2(I)	H(CC[5]C)	117.3220	0.000	1	117.3220	0.000	1	117.3220	0.000	1	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[5a]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[5a]C[5a,6]C[5a])(CH3)(H)	C(CC[5a]H)(H)3	H(CC[5a]C)	C(C[5a]C[5a,6]C[5a])(CH3)(H)	C(CC[5a]H)(H)3	H(CC[5a]C)	116.3950	0.000	1	116.3950	0.000	1	116.3950	0.000	1	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6,6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6])(CH3)(H)	C(CC[6,6]H)(H)3	H(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6])(CH3)(H)	C(CC[6,6]H)(H)3	H(CC[6,6]C)	116.9608	0.688	4	116.9608	0.474	4	116.5729	0.309	12	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6,6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6,6]C[6,6]2)(CH3)(H)	C(CC[6,6]H)(H)3	H(CC[6,6]C)	C(C[6,6]C[6,6]2)(CH3)(H)	C(CC[6,6]H)(H)3	H(CC[6,6]C)	116.3790	0.392	8	116.3790	0.154	8	116.5729	0.309	12	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	C(C[6]C[5,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	116.0593	2.332	3	116.0593	5.438	3	115.1592	23.265	37	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[5,6]N[6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	C(C[6]C[5,6]N[6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	116.2420	0.000	1	116.2420	0.000	1	115.1592	23.265	37	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[5a,6]C[6,6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	C(C[6]C[5a,6]C[6,6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	115.8720	0.000	1	115.8720	0.000	1	115.1592	23.265	37	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	C(C[6]C[6,6]C[6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	116.2648	0.598	13	116.2648	0.358	13	115.1592	23.265	37	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6a]C[5,6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	C(C[6]C[6,6a]C[5,6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	95.7515	0.000	1	95.7515	0.000	1	115.1592	23.265	37	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6,6a]C[6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	C(C[6]C[6,6a]C[6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	116.9840	0.871	2	116.9840	0.759	2	115.1592	23.265	37	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	C(C[6]C[6]2)(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	114.8053	5.422	15	114.8053	29.399	15	115.1592	23.265	37	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]O[6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	C(C[6]C[6]O[6])(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	117.3570	0.000	1	117.3570	0.000	1	115.1592	23.265	37	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	C[6a]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]H)(H)3	H(CC[6a]C)	C(C[6a]C[6a]2)(CH3)(H)	C(CC[6a]H)(H)3	H(CC[6a]C)	119.0823	4.607	8	119.0823	21.229	8	119.0823	21.229	8	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	N-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(NB[3x3,3x5,12x6]C)(CH3)(H)	C(CHN)(H)3	H(CCN)	C(NB[3x3,3x5,12x6]C)(CH3)(H)	C(CHN)(H)3	H(CCN)	116.1450	0.711	3	116.1450	0.506	3	117.3168	6.864	12	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	N-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]C)(CH3)(H)	C(CHN)(H)3	H(CCN)	C(NC[6a]C)(CH3)(H)	C(CHN)(H)3	H(CCN)	124.1190	0.000	1	124.1190	0.000	1	117.3168	6.864	12	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	N-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(NC[6a]H)(CH3)(H)	C(CHN)(H)3	H(CCN)	C(NC[6a]H)(CH3)(H)	C(CHN)(H)3	H(CCN)	120.5130	0.000	1	120.5130	0.000	1	117.3168	6.864	12	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	N-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(NCoO)(CH3)(H)	C(CHN)(H)3	H(CCN)	C(NCoO)(CH3)(H)	C(CHN)(H)3	H(CCN)	116.6725	0.395	4	116.6725	0.156	4	117.3168	6.864	12	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	N-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(NCrC)(CH3)(H)	C(CHN)(H)3	H(CCN)	C(NCrC)(CH3)(H)	C(CHN)(H)3	H(CCN)	116.0720	0.000	1	116.0720	0.000	1	117.3168	6.864	12	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	N-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(NFe2)(CH3)(H)	C(CHN)(H)3	H(CCN)	C(NFe2)(CH3)(H)	C(CHN)(H)3	H(CCN)	114.1600	0.000	1	114.1600	0.000	1	117.3168	6.864	12	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	N-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(NPtO)(CH3)(H)	C(CHN)(H)3	H(CCN)	C(NPtO)(CH3)(H)	C(CHN)(H)3	H(CCN)	117.8130	0.000	1	117.8130	0.000	1	117.3168	6.864	12	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	N[5]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[5]C[5,6a]C[5])(CH3)(H)	C(CN[5]H)(H)3	H(CN[5]C)	C(N[5]C[5,6a]C[5])(CH3)(H)	C(CN[5]H)(H)3	H(CN[5]C)	121.1910	0.000	1	121.1910	0.000	1	121.1910	0.000	1	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[6,6a]2)(CH3)(H)	C(CN[6]H)(H)3	H(CN[6]C)	C(N[6]C[6,6a]2)(CH3)(H)	C(CN[6]H)(H)3	H(CN[6]C)	121.4840	0.000	1	121.4840	0.000	1	122.2895	1.298	2	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	N[6]-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(N[6]C[6]2)(CH3)(H)	C(CN[6]H)(H)3	H(CN[6]C)	C(N[6]C[6]2)(CH3)(H)	C(CN[6]H)(H)3	H(CN[6]C)	123.0950	0.000	1	123.0950	0.000	1	122.2895	1.298	2	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	O-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(OLiC)(CH3)(H)	C(CHO)(H)3	H(CCO)	C(OLiC)(CH3)(H)	C(CHO)(H)3	H(CCO)	124.6827	4.983	3	124.6827	24.831	3	124.6827	24.831	3	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	S-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(SCo2)(CH3)(H)	C(CHS)(H)3	H(CCS)	C(SCo2)(CH3)(H)	C(CHS)(H)3	H(CCS)	120.2380	0.000	1	120.2380	0.000	1	121.9790	6.062	2	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:1:1:1:	3:	S-3:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(SRuC)(CH3)(H)	C(CHS)(H)3	H(CCS)	C(SRuC)(CH3)(H)	C(CHS)(H)3	H(CCS)	123.7200	0.000	1	123.7200	0.000	1	121.9790	6.062	2	116.8217	7.243	280	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:N-2:H-1:H-1:	C-3:	C(CC[5a]H)(CHHN)(H)	C(CCH)(NN)(H)2	H(CCC)	C(CC[5a]H)(CHHN)(H)	C(CCH)(NN)(H)2	H(CCC)	117.8265	0.384	2	117.8265	0.147	2	117.9373	0.111	3	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:N-2:H-1:H-1:	C-3:	C(CC[6]H)(CHHN)(H)	C(CCH)(NN)(H)2	H(CCC)	C(CC[6]H)(CHHN)(H)	C(CCH)(NN)(H)2	H(CCC)	118.1590	0.000	1	118.1590	0.000	1	117.9373	0.111	3	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[3]H)(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	C(CC[3]H)(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	118.1080	0.000	2	118.1080	0.000	2	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[3]H)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CC[3]H)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	118.0720	0.000	1	118.0720	0.000	1	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[5]C)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CC[5]C)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	115.9630	0.000	1	115.9630	0.000	1	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[5]H)(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	C(CC[5]H)(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	116.2510	0.000	1	116.2510	0.000	1	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6]C)(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	C(CC[6]C)(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	116.2390	0.000	1	116.2390	0.000	1	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6]C)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CC[6]C)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	116.9500	0.000	1	116.9500	0.000	1	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6]H)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CC[6]H)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	115.3260	0.000	1	115.3260	0.000	1	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6a]C)(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	C(CC[6a]C)(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	116.3100	1.064	3	116.3100	1.131	3	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6a]C)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CC[6a]C)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	117.4580	0.542	2	117.4580	0.293	2	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6a]C[5])(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CC[6a]C[5])(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	115.5305	0.190	2	115.5305	0.036	2	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6a]C[6])(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	C(CC[6a]C[6])(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	119.6650	0.000	1	119.6650	0.000	1	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6a]H)(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	C(CC[6a]H)(CHHO)(H)	C(CCH)(OC)(H)2	H(CCC)	117.0390	0.524	5	117.0390	0.275	5	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CC[6a]H)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CC[6a]H)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	117.8120	0.000	1	117.8120	0.000	1	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CN[5]H)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CN[5]H)(CHHO)(H)	C(CCH)(OH)(H)2	H(CCC)	117.7920	0.000	1	117.7920	0.000	1	116.9734	1.221	23	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(CC[5a]H)(CHHS)(H)	C(CCH)(SC)(H)2	H(CCC)	C(CC[5a]H)(CHHS)(H)	C(CCH)(SC)(H)2	H(CCC)	117.8530	0.000	1	117.8530	0.000	1	118.2015	0.243	2	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C-3:C-4:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(CC[6a]H)(CHHS)(H)	C(CCH)(SC)(H)2	H(CCC)	C(CC[6a]H)(CHHS)(H)	C(CCH)(SC)(H)2	H(CCC)	118.5500	0.000	1	118.5500	0.000	1	118.2015	0.243	2	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C[4]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[4]C[4]2)(CHHO)(H)	C(CC[4]H)(OC)(H)2	H(CC[4]C)	C(C[4]C[4]2)(CHHO)(H)	C(CC[4]H)(OC)(H)2	H(CC[4]C)	118.0540	0.094	3	118.0540	0.009	3	118.0540	0.009	3	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C[5]-3:C-4:H-1:	C-3:N-2:H-1:H-1:	C-3:	C(C[5]C[5,6]O[5])(CHHN)(H)	C(CC[5]H)(NN)(H)2	H(CC[5]C)	C(C[5]C[5,6]O[5])(CHHN)(H)	C(CC[5]H)(NN)(H)2	H(CC[5]C)	118.6300	0.000	1	118.6300	0.000	1	118.6300	0.000	1	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C[5]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5]C[5]O[5])(CHHO)(H)	C(CC[5]H)(OC)(H)2	H(CC[5]C)	C(C[5]C[5]O[5])(CHHO)(H)	C(CC[5]H)(OC)(H)2	H(CC[5]C)	118.1090	0.010	2	118.1090	0.000	2	118.1090	0.000	2	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C[5a]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[5a]C[5a,6a]O[5a])(CHHO)(H)	C(CC[5a]H)(OC)(H)2	H(CC[5a]C)	C(C[5a]C[5a,6a]O[5a])(CHHO)(H)	C(CC[5a]H)(OC)(H)2	H(CC[5a]C)	117.2170	0.000	1	117.2170	0.000	1	117.2170	0.000	1	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C[6]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6]C[6,6]C[6])(CHHO)(H)	C(CC[6]H)(OC[6])(H)2	H(CC[6]C)	C(C[6]C[6,6]C[6])(CHHO)(H)	C(CC[6]H)(OC[6])(H)2	H(CC[6]C)	118.5753	1.131	62	118.5753	1.279	62	118.5327	1.308	64	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C[6]-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(C[6]C[6]2)(CHHO)(H)	C(CC[6]H)(OH)(H)2	H(CC[6]C)	C(C[6]C[6]2)(CHHO)(H)	C(CC[6]H)(OH)(H)2	H(CC[6]C)	117.2110	0.877	2	117.2110	0.769	2	118.5327	1.308	64	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	C[6]-3:C-4:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(C[6]C[6]2)(CHHS)(H)	C(CC[6]H)(SAs)(H)2	H(CC[6]C)	C(C[6]C[6]2)(CHHS)(H)	C(CC[6]H)(SAs)(H)2	H(CC[6]C)	109.2170	0.000	1	109.2170	0.000	1	109.2170	0.000	1	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:1:1:	3:	N-3:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(NC[6a]C)(CHHO)(H)	C(CHN)(OH)(H)2	H(CCN)	C(NC[6a]C)(CHHO)(H)	C(CHN)(OH)(H)2	H(CCN)	123.5640	0.000	1	123.5640	0.000	1	123.5640	0.000	1	118.0763	2.608	101	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:2:2:1:	3:	C-3:C-4:H-1:	C-3:N-2:O-2:H-1:	C-3:	C(CC[6a]2)(CHNO)(H)	C(CCH)(NC)(OC)(H)	H(CCC)	C(CC[6a]2)(CHNO)(H)	C(CCH)(NC)(OC)(H)	H(CCC)	119.0100	0.000	1	119.0100	0.000	1	119.0100	0.000	1	119.0100	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:F-1:F-1:	C-3:	C(CC[6a]C)(CCFF)(H)	C(CCH)(CNO)(F)2	H(CCC)	C(CC[6a]C)(CCFF)(H)	C(CCH)(CNO)(F)2	H(CCC)	114.6200	0.000	1	114.6200	0.000	1	114.7146	24.880	5	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:F-1:F-1:	C-3:	C(CC[6a]H)(CCFF)(H)	C(CCH)(COO)(F)2	H(CCC)	C(CC[6a]H)(CCFF)(H)	C(CCH)(COO)(F)2	H(CCC)	111.0695	6.758	2	111.0695	45.668	2	114.7146	24.880	5	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:F-1:F-1:	C-3:	C(CC[6a]H)(CCFF)(H)	C(CN[6]O)(CCH)(F)2	H(CCC)	C(CC[6a]H)(CCFF)(H)	C(CN[6]O)(CCH)(F)2	H(CCC)	118.4070	0.000	2	118.4070	0.000	2	114.7146	24.880	5	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CAlSi)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	C(CAlSi)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	114.6155	0.313	4	114.6155	0.098	4	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CBiSi)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	C(CBiSi)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	115.6500	0.000	1	115.6500	0.000	1	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[5]C)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	C(CC[5]C)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	116.0200	0.000	1	116.0200	0.000	1	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CCHH)(H)	C(CCC)(CCH)(H)2	H(CCC)	C(CC[5]H)(CCHH)(H)	C(CCC)(CCH)(H)2	H(CCC)	116.3290	0.000	1	116.3290	0.000	1	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	C(CC[5]H)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	118.7325	0.515	2	118.7325	0.266	2	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CCHH)(H)	C(CC[5]O)(CCH)(H)2	H(CCC)	C(CC[5]H)(CCHH)(H)	C(CC[5]O)(CCH)(H)2	H(CCC)	116.0120	0.000	1	116.0120	0.000	1	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[5a]H)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	C(CC[5a]H)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	118.9525	0.194	2	118.9525	0.038	2	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[6]H)(CCHH)(H)	C(CN[6]O)(CCH)(H)2	H(CCC)	C(CC[6]H)(CCHH)(H)	C(CN[6]O)(CCH)(H)2	H(CCC)	115.9180	0.000	1	115.9180	0.000	1	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[6a]2)(CCHH)(H)	C(CC[6a]C)(CCH)(H)2	H(CCC)	C(CC[6a]2)(CCHH)(H)	C(CC[6a]C)(CCH)(H)2	H(CCC)	118.8685	0.240	2	118.8685	0.057	2	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CCH)(CCO)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CCH)(CCO)(H)2	H(CCC)	117.8175	0.275	2	117.8175	0.076	2	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CCH)2(H)2	H(CCC)	116.4430	0.000	1	116.4430	0.000	1	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CN[6]C)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CN[6]C)(CCH)(H)2	H(CCC)	117.9475	0.112	4	117.9475	0.013	4	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[6a]N)(CCHH)(H)	C(CCC)(CCH)(H)2	H(CCC)	C(CC[6a]N)(CCHH)(H)	C(CCC)(CCH)(H)2	H(CCC)	113.9040	0.000	1	113.9040	0.000	1	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CC[6a]N)(CCHH)(H)	C(CCH)(COO)(H)2	H(CCC)	C(CC[6a]N)(CCHH)(H)	C(CCH)(COO)(H)2	H(CCC)	116.2850	0.000	1	116.2850	0.000	1	116.8981	2.808	24	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:C-3:H-1:O-1:	C-3:	C(CC[6]H)(CCHO)(H)	C(CCH)(CHH)(H)(O)	H(CCC)	C(CC[6]H)(CCHO)(H)	C(CCH)(CHH)(H)(O)	H(CCC)	124.3750	0.000	1	124.3750	0.000	1	124.3750	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[5]H)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	C(CC[5]H)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	117.6885	0.374	2	117.6885	0.140	2	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[5a]2)(CHHN)(H)	C(CCH)(NCC)(H)2	H(CCC)	C(CC[5a]2)(CHHN)(H)	C(CCH)(NCC)(H)2	H(CCC)	119.6505	0.040	2	119.6505	0.002	2	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[5a]C)(CHHN)(H)	C(CCH)(NCC)(H)2	H(CCC)	C(CC[5a]C)(CHHN)(H)	C(CCH)(NCC)(H)2	H(CCC)	113.4800	0.020	2	113.4800	0.000	2	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[5a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	C(CC[5a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	117.7015	0.350	2	117.7015	0.123	2	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[5a]H)(CHHN)(H)	C(CCH)(NCC)(H)2	H(CCC)	C(CC[5a]H)(CHHN)(H)	C(CCH)(NCC)(H)2	H(CCC)	119.9100	0.000	1	119.9100	0.000	1	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[5a]H)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	C(CC[5a]H)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	117.8670	0.000	1	117.8670	0.000	1	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[6a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	C(CC[6a]C)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	117.0643	1.701	3	117.0643	2.893	3	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCC)(H)2	H(CCC)	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCC)(H)2	H(CCC)	117.2675	0.547	6	117.2675	0.300	6	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCN)(H)2	H(CCC)	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCN)(H)2	H(CCC)	117.8450	0.000	1	117.8450	0.000	1	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	C(CC[6a]H)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	110.5640	0.000	1	110.5640	0.000	1	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[6a]N)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	C(CC[6a]N)(CHHN)(H)	C(CCH)(NCS)(H)2	H(CCC)	119.0480	0.000	1	119.0480	0.000	1	117.1397	4.946	22	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CHHN)(H)	C(NC[5a]C)(CCH)(H)2	H(CCC)	C(CC[5]H)(CHHN)(H)	C(NC[5a]C)(CCH)(H)2	H(CCC)	117.1540	0.000	1	117.1540	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[5a]C)(CHHN)(H)	C(NC[6a]S)(CCH)(H)2	H(CCC)	C(CC[5a]C)(CHHN)(H)	C(NC[6a]S)(CCH)(H)2	H(CCC)	116.9620	0.000	1	116.9620	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[6]C)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	H(CCC)	C(CC[6]C)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	H(CCC)	117.7495	0.569	2	117.7495	0.324	2	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CHHN)(H)	C(NC[5a]S)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CHHN)(H)	C(NC[5a]S)(CCH)(H)2	H(CCC)	117.1220	0.000	1	117.1220	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CHHN)(H)	C(NC[6a]C)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CHHN)(H)	C(NC[6a]C)(CCH)(H)2	H(CCC)	115.3990	0.000	1	115.3990	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	H(CCC)	116.3790	0.000	1	116.3790	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CHHN)(H)	C(NC[6a]S)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CHHN)(H)	C(NC[6a]S)(CCH)(H)2	H(CCC)	116.6286	0.527	5	116.6286	0.278	5	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(H)	C(NC[3x6]C[6a])(CCH)(H)2	H(CCC)	C(CC[6a]H)(CHHN)(H)	C(NC[3x6]C[6a])(CCH)(H)2	H(CCC)	117.2450	0.000	1	117.2450	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(H)	C(NC[5,6]C)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CHHN)(H)	C(NC[5,6]C)(CCH)(H)2	H(CCC)	116.8860	0.000	1	116.8860	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(H)	C(NC[5]H)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CHHN)(H)	C(NC[5]H)(CCH)(H)2	H(CCC)	117.3360	0.000	1	117.3360	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(H)	C(NC[6,6]C[6a])(CCH)(H)2	H(CCC)	C(CC[6a]H)(CHHN)(H)	C(NC[6,6]C[6a])(CCH)(H)2	H(CCC)	118.0220	0.000	1	118.0220	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(H)	C(NC[6a]C)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CHHN)(H)	C(NC[6a]C)(CCH)(H)2	H(CCC)	117.9820	0.000	1	117.9820	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CN[5]H)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	H(CCC)	C(CN[5]H)(CHHN)(H)	C(NC[6a]H)(CCH)(H)2	H(CCC)	119.2130	0.000	1	119.2130	0.000	1	117.1301	0.766	18	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[3]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[3]C[3]2)(CHHN)(H)	C(CC[3]H)(NHS)(H)2	H(CC[3]C)	C(C[3]C[3]2)(CHHN)(H)	C(CC[3]H)(NHS)(H)2	H(CC[3]C)	118.7300	0.000	1	118.7300	0.000	1	118.7300	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-3:F-1:F-1:	C-3:	C(C[5]C[5]O[5])(CCFF)(H)	C(CC[5]H)(COO)(F)2	H(CC[5]C)	C(C[5]C[5]O[5])(CCFF)(H)	C(CC[5]H)(COO)(F)2	H(CC[5]C)	117.2110	0.000	1	117.2110	0.000	1	117.2110	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCC)(H)2	H(CC[5]C)	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCC)(H)2	H(CC[5]C)	112.9886	2.361	5	112.9886	5.572	5	112.9886	5.572	5	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[5]C[5]2)(CHHN)(H)	C(CC[5]H)(NHS)(H)2	H(CC[5]C)	C(C[5]C[5]2)(CHHN)(H)	C(CC[5]H)(NHS)(H)2	H(CC[5]C)	117.8670	0.000	1	117.8670	0.000	1	118.4105	0.591	2	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[5]C[5]N[5])(CHHN)(H)	C(CC[5]H)(NCC)(H)2	H(CC[5]C)	C(C[5]C[5]N[5])(CHHN)(H)	C(CC[5]H)(NCC)(H)2	H(CC[5]C)	118.9540	0.000	1	118.9540	0.000	1	118.4105	0.591	2	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[5]Se[5]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5]H)(H)2	H(CC[5]C)	C(C[5]Se[5]C[5])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[5]H)(H)2	H(CC[5]C)	117.1970	0.000	1	117.1970	0.000	1	117.1970	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2)(CHHN)(H)	C(NC[6a]2)(CC[5]H)(H)2	H(CC[5]C)	C(C[5]C[5]2)(CHHN)(H)	C(NC[6a]2)(CC[5]H)(H)2	H(CC[5]C)	117.1790	0.000	1	117.1790	0.000	1	117.1790	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[5]-3:C-4:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(C[5]C[5,5]C[5])(CN[5]HH)(H)	C(N[5]C[5]2)(CC[5]H)(H)2	H(CC[5]C)	C(C[5]C[5,5]C[5])(CN[5]HH)(H)	C(N[5]C[5]2)(CC[5]H)(H)2	H(CC[5]C)	117.3940	0.000	1	117.3940	0.000	1	117.3940	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(C[5a]C[5a]S[5a])(CHHN)(H)	C(CC[5a]H)(NC[6]H)(H)2	H(CC[5a]C)	C(C[5a]C[5a]S[5a])(CHHN)(H)	C(CC[5a]H)(NC[6]H)(H)2	H(CC[5a]C)	115.6440	0.000	1	115.6440	0.000	1	115.6440	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	C-3:S-3:H-1:H-1:	C-3:	C(C[5a]N[5a]2)(CHHS)(H)	C(CC[5a]H)(SNiC)(H)2	H(CC[5a]C)	C(C[5a]N[5a]2)(CHHS)(H)	C(CC[5a]H)(SNiC)(H)2	H(CC[5a]C)	109.2010	0.000	1	109.2010	0.000	1	109.2010	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[5a]-3:C-4:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	C(N[6]C[6]2)(CC[5a]H)(H)2	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CN[6]HH)(H)	C(N[6]C[6]2)(CC[5a]H)(H)2	H(CC[5a]C)	123.0390	0.000	1	123.0390	0.000	1	123.0390	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C-3:C-3:F-1:F-1:	C-3:	C(C[6]C[6,6a]C[6])(CCFF)(H)	C(CC[6]H)(COO)(F)2	H(CC[6]C)	C(C[6]C[6,6a]C[6])(CCFF)(H)	C(CC[6]H)(COO)(F)2	H(CC[6]C)	116.5970	0.000	1	116.5970	0.000	1	116.5970	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCH)(H)2	H(CC[6]C)	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCH)(H)2	H(CC[6]C)	116.3850	0.000	1	116.3850	0.000	1	116.3850	0.000	1	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[6]C[5a,6]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	H(CC[6]C)	C(C[6]C[5a,6]C[6])(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	H(CC[6]C)	116.0440	0.000	1	116.0440	0.000	1	115.4850	0.831	3	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	H(CC[6]C)	C(C[6]C[6]2)(CC[6a]HH)(H)	C(C[6a]C[6a]2)(CC[6]H)(H)2	H(CC[6]C)	115.2055	1.092	2	115.2055	1.194	2	115.4850	0.831	3	116.7302	6.458	90	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:2:1:	3:	C-3:C-4:H-1:	C-3:C-3:O-2:H-1:	C-3:	C(CC[5a]C[6a])(CCHO)(H)	C(CC[6a]O)(CCH)(OH)(H)	H(CCC)	C(CC[5a]C[6a])(CCHO)(H)	C(CC[6a]O)(CCH)(OH)(H)	H(CCC)	115.9290	0.000	1	115.9290	0.000	1	115.9290	0.000	1	114.8160	2.478	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:2:1:	3:	C[6]-3:C-4:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(C[6]C[6]2)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6]H)(OC)(H)	H(CC[6]C)	C(C[6]C[6]2)(CC[6a]HO)(H)	C(C[6a]C[6a]2)(CC[6]H)(OC)(H)	H(CC[6]C)	113.7030	0.000	1	113.7030	0.000	1	113.7030	0.000	1	114.8160	2.478	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CBiSi)(CCCH)(H)	C(CCC)(CCH)2(H)	H(CCC)	C(CBiSi)(CCCH)(H)	C(CCC)(CCH)2(H)	H(CCC)	117.2930	0.093	2	117.2930	0.009	2	117.9454	0.091	23	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CC[3]H)(CCCH)(H)	C(CB[5]C)(CCH)2(H)	H(CCC)	C(CC[3]H)(CCCH)(H)	C(CB[5]C)(CCH)2(H)	H(CCC)	118.0145	0.039	2	118.0145	0.002	2	117.9454	0.091	23	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CC[3]H)(CCCH)(H)	C(CB[5]C)2(CCH)(H)	H(CCC)	C(CC[3]H)(CCCH)(H)	C(CB[5]C)2(CCH)(H)	H(CCC)	117.6300	0.000	1	117.6300	0.000	1	117.9454	0.091	23	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CC[3]H)(CCCH)(H)	C(CCH)3(H)	H(CCC)	C(CC[3]H)(CCCH)(H)	C(CCH)3(H)	H(CCC)	118.1465	0.054	2	118.1465	0.003	2	117.9454	0.091	23	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)(CCH)2(H)	H(CCC)	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)(CCH)2(H)	H(CCC)	118.0002	0.132	10	118.0002	0.017	10	117.9454	0.091	23	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)2(CCH)(H)	H(CCC)	C(CC[3]H)(CCCH)(H)	C(CC[6a]C)2(CCH)(H)	H(CCC)	117.8240	0.163	4	117.8240	0.026	4	117.9454	0.091	23	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CN[5a]C)(CCCH)(H)	C(CCH)3(H)	H(CCC)	C(CN[5a]C)(CCCH)(H)	C(CCH)3(H)	H(CCC)	118.2290	0.000	1	118.2290	0.000	1	117.9454	0.091	23	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CN[5a]C[3])(CCCH)(H)	C(CCH)3(H)	H(CCC)	C(CN[5a]C[3])(CCCH)(H)	C(CCH)3(H)	H(CCC)	118.6790	0.000	1	118.6790	0.000	1	117.9454	0.091	23	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CCH)(CCN)(NCH)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CCH)(CCN)(NCH)(H)	H(CCC)	118.4760	0.000	1	118.4760	0.000	1	118.1683	0.079	3	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CCH)(COO)(NHS)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CCH)(COO)(NHS)(H)	H(CCC)	118.1030	0.000	1	118.1030	0.000	1	118.1683	0.079	3	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	C-3:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CCH)2(NCS)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CCH)2(NCS)(H)	H(CCC)	117.9260	0.000	1	117.9260	0.000	1	118.1683	0.079	3	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C-3:C-4:H-1:	P-3:P-3:C-3:H-1:	C-3:	C(CC[6a]N)(CHPP)(H)	C(PC[6a]2)2(CCH)(H)	H(CCC)	C(CC[6a]N)(CHPP)(H)	C(PC[6a]2)2(CCH)(H)	H(CCC)	116.9020	0.000	1	116.9020	0.000	1	116.9020	0.000	1	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:1:	3:	C[5]-3:C-4:H-1:	C[5a]-3:C-3:C-3:H-1:	C-3:	C(C[5]C[5]O[5])(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	H(CC[5]C)	C(C[5]C[5]O[5])(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	H(CC[5]C)	117.0240	0.000	1	117.0240	0.000	1	117.0240	0.000	1	117.8991	0.155	28	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:2:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CCH)2(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CCH)2(COO)(OH)	H(CCC)	118.6215	0.149	2	118.6215	0.022	2	118.1352	0.345	4	117.8650	0.624	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:2:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CC[6]C)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CC[6]C)(CCH)(COO)(OH)	H(CCC)	117.8320	0.000	1	117.8320	0.000	1	118.1352	0.345	4	117.8650	0.624	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:2:	3:	C-3:C-4:H-1:	C-3:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CC[6a]C)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]C)(CCH)(COO)(OH)	H(CCC)	117.4660	0.000	1	117.4660	0.000	1	118.1352	0.345	4	117.8650	0.624	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:3:2:	3:	C-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-3:N-2:	C-3:	C(CC[6a]C[5])(CC[6a]2N)(H)	C(C[6a]C[6a]2)2(CCH)(NC)	H(CCC)	C(CC[6a]C[5])(CC[6a]2N)(H)	C(C[6a]C[6a]2)2(CCH)(NC)	H(CCC)	116.7840	0.000	1	116.7840	0.000	1	116.7840	0.000	1	117.8650	0.624	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:4:3:	3:	C[5]-3:C-4:H-1:	C[6a]-3:C-3:C-4:C-3:	C-3:	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	H(CC[5]C)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCCH)(COO)	H(CC[5]C)	114.8050	0.000	1	114.8050	0.000	1	115.5133	0.167	7	115.5133	0.167	7	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:4:3:	3:	C[5]-3:C-4:H-1:	C[6a]-3:C-3:C-4:C-3:	C-3:	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	H(CC[5]C)	C(C[5]C[5]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[5]H)(CCHH)(COO)	H(CC[5]C)	115.6313	0.289	6	115.6313	0.084	6	115.5133	0.167	7	115.5133	0.167	7	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:3:4:4:	3:	C[6]-3:C-4:H-1:	C[6a]-3:C-3:C-4:C-4:	C-3:	C(C[6]C[6]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6]H)(CH3)2	H(CC[6]C)	C(C[6]C[6]2)(CC[6a]CC)(H)	C(C[6a]C[6a]2)(CC[6]H)(CH3)2	H(CC[6]C)	113.0250	0.000	1	113.0250	0.000	1	113.0250	0.000	1	113.0250	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[4]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CCHH)(H)2	H(CC[4]C)	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CCHH)(H)2	H(CC[4]C)	116.7410	0.000	1	116.7410	0.000	1	118.1172	0.881	4	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[4]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CHHN)(H)2	H(CC[4]C)	C(C[4]C[4]2)(CCHH)(H)	C(CC[4]H)(CHHN)(H)2	H(CC[4]C)	118.6530	0.287	2	118.6530	0.082	2	118.1172	0.881	4	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[4]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[4]C[4]N[4])(CCHH)(H)	C(CC[4]H)(CHHO)(H)2	H(CC[4]C)	C(C[4]C[4]N[4])(CCHH)(H)	C(CC[4]H)(CHHO)(H)2	H(CC[4]C)	118.4220	0.000	1	118.4220	0.000	1	118.1172	0.881	4	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5,6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	C(CC[5,6]H)(CCHN)(H)2	H(CC[5,6]C)	C(C[5,6]C[5,5,6]C[5,6])(CCHH)(H)	C(CC[5,6]H)(CCHN)(H)2	H(CC[5,6]C)	114.8490	0.000	1	114.8490	0.000	1	114.8490	0.000	1	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,5]C[5])(CCHH)(H)	C(CC[5]H)(CHHN)(H)2	H(CC[5]C)	C(C[5]C[5,5]C[5])(CCHH)(H)	C(CC[5]H)(CHHN)(H)2	H(CC[5]C)	116.6530	0.000	1	116.6530	0.000	1	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,5a]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	C(C[5]C[5,5a]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	117.5970	0.000	2	117.5970	0.000	2	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	116.8120	0.000	1	116.8120	0.000	1	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	H(CC[5]C)	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	H(CC[5]C)	116.4880	0.000	1	116.4880	0.000	1	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CHHN)(H)2	H(CC[5]C)	C(C[5]C[5,6]C[5])(CCHH)(H)	C(CC[5]H)(CHHN)(H)2	H(CC[5]C)	115.7040	0.099	2	115.7040	0.010	2	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,6]O[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	C(C[5]C[5,6]O[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	117.5870	0.000	1	117.5870	0.000	1	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,6a]2)(CCHH)(H)	C(CC[5]H)(CH3)(H)2	H(CC[5]C)	C(C[5]C[5,6a]2)(CCHH)(H)	C(CC[5]H)(CH3)(H)2	H(CC[5]C)	116.3150	0.000	1	116.3150	0.000	1	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5,6a]C[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	H(CC[5]C)	C(C[5]C[5,6a]C[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	H(CC[5]C)	117.7910	0.000	1	117.7910	0.000	1	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	117.2027	0.873	3	117.2027	0.761	3	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	C(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	117.5270	0.000	1	117.5270	0.000	1	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	H(CC[5]C)	C(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	H(CC[5]C)	117.0300	0.000	1	117.0300	0.000	1	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]O[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	H(CC[5]C)	C(C[5]C[5]O[5])(CCHH)(H)	C(CC[5]H)(CH3)(H)2	H(CC[5]C)	115.6760	0.000	1	115.6760	0.000	1	116.8806	0.626	16	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[5]-3:C-4:H-1:	C-3:N-4:H-1:H-1:	C-3:	C(C[5]N[5]2)(CHHN)(H)	C(CC[5]H)(NH3)(H)2	H(CC[5]C)	C(C[5]N[5]2)(CHHN)(H)	C(CC[5]H)(NH3)(H)2	H(CC[5]C)	123.7630	0.000	1	123.7630	0.000	1	123.7630	0.000	1	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	H(CC[6]C)	C(C[6]C[5,6]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	H(CC[6]C)	117.0783	1.048	3	117.0783	1.097	3	115.6361	4.101	19	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[5,6]N[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	H(CC[6]C)	C(C[6]C[5,6]N[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	H(CC[6]C)	113.5640	0.000	1	113.5640	0.000	1	115.6361	4.101	19	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6,6a]2)(CCHH)(H)	C(CC[6]H)(CHHN)(H)2	H(CC[6]C)	C(C[6]C[6,6a]2)(CCHH)(H)	C(CC[6]H)(CHHN)(H)2	H(CC[6]C)	116.2305	0.200	2	116.2305	0.040	2	115.6361	4.101	19	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	H(CC[6]C)	C(C[6]C[6,6a]C[6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	H(CC[6]C)	116.0504	1.905	5	116.0504	3.630	5	115.6361	4.101	19	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6,6a]N[5,6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	H(CC[6]C)	C(C[6]C[6,6a]N[5,6])(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	H(CC[6]C)	116.0225	0.364	2	116.0225	0.133	2	115.6361	4.101	19	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	H(CC[6]C)	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]H)(CCHH)(H)2	H(CC[6]C)	114.2350	2.924	5	114.2350	8.552	5	115.6361	4.101	19	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[6]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]C[6]O[6])(CCHH)(H)	C(CC[6]H)(CH3)(H)2	H(CC[6]C)	C(C[6]C[6]O[6])(CCHH)(H)	C(CC[6]H)(CH3)(H)2	H(CC[6]C)	116.3530	0.000	1	116.3530	0.000	1	115.6361	4.101	19	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]H)(CCHH)(H)2	H(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]H)(CCHH)(H)2	H(CC[6a]C)	122.0190	0.000	2	122.0190	0.000	2	118.2218	12.049	5	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]H)(CH3)(H)2	H(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]H)(CH3)(H)2	H(CC[6a]C)	115.6903	0.259	3	115.6903	0.067	3	118.2218	12.049	5	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	C[6a]-3:C-4:H-1:	C-3:N-4:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]H)(NH3)(H)2	H(CC[6a]C)	C(C[6a]C[6a]2)(CHHN)(H)	C(CC[6a]H)(NH3)(H)2	H(CC[6a]C)	122.4130	0.000	1	122.4130	0.000	1	122.4130	0.000	1	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	N[5]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5]C[5]2)(CCHH)(H)	C(CN[5]H)(CCHH)(H)2	H(CN[5]C)	C(N[5]C[5]2)(CCHH)(H)	C(CN[5]H)(CCHH)(H)2	H(CN[5]C)	114.7200	9.594	2	114.7200	92.045	2	114.7200	92.045	2	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:1:1:	3:	N[5a]-3:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(N[5a]C[5a]2)(CCHH)(H)	C(CN[5a]H)(CH3)(H)2	H(CN[5a]C)	C(N[5a]C[5a]2)(CCHH)(H)	C(CN[5a]H)(CH3)(H)2	H(CN[5a]C)	112.2150	0.000	1	112.2150	0.000	1	112.2150	0.000	1	116.6686	7.788	50	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:2:1:	3:	C[4]-3:C-4:H-1:	C-3:C-4:N-2:H-1:	C-3:	C(C[4]C[4]2)(CCHN)(H)	C(CC[4]H)(CCHH)(NN)(H)	H(CC[4]C)	C(C[4]C[4]2)(CCHN)(H)	C(CC[4]H)(CCHH)(NN)(H)	H(CC[4]C)	118.4970	0.000	1	118.4970	0.000	1	118.4970	0.000	1	117.5007	0.642	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:2:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[5]C[5]O[5])(CCHO)(H)	C(CC[5]H)(CHHO)(OC)(H)	H(CC[5]C)	C(C[5]C[5]O[5])(CCHO)(H)	C(CC[5]H)(CHHO)(OC)(H)	H(CC[5]C)	117.4790	0.000	1	117.4790	0.000	1	117.4855	0.000	2	117.5007	0.642	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:2:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[5]C[5]O[5])(CCHO)(H)	C(CC[5]H)(CHHO)(OSi)(H)	H(CC[5]C)	C(C[5]C[5]O[5])(CCHO)(H)	C(CC[5]H)(CHHO)(OSi)(H)	H(CC[5]C)	117.4920	0.000	1	117.4920	0.000	1	117.4855	0.000	2	117.5007	0.642	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:2:1:	3:	C[6]-3:C-4:H-1:	C-3:C-4:O-2:H-1:	C-3:	C(C[6]C[6]2)(CCHO)(H)	C(CC[6]H)(CCHH)(OH)(H)	H(CC[6]C)	C(C[6]C[6]2)(CCHO)(H)	C(CC[6]H)(CCHH)(OH)(H)	H(CC[6]C)	116.5350	0.000	1	116.5350	0.000	1	116.5350	0.000	1	117.5007	0.642	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C-3:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CCHH)(CCH)(H)	H(CCC)	118.3560	0.000	1	118.3560	0.000	1	118.3072	0.076	4	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	C-3:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CH3)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]O)(CH3)(CCH)(H)	H(CCC)	118.2910	0.335	3	118.2910	0.112	3	118.3072	0.076	4	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	N-3:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	H(CCC)	116.6110	0.000	1	116.6110	0.000	1	116.3927	0.043	3	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	C-3:C-4:H-1:	N-3:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(NC[6a]H)(CCHN)(CCH)(H)	H(CCC)	116.2835	0.117	2	116.2835	0.014	2	116.3927	0.043	3	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[5]C[5]2)(CCCH)(H)	C(CC[5]H)(CH3)(CCO)(H)	H(CC[5]C)	C(C[5]C[5]2)(CCCH)(H)	C(CC[5]H)(CH3)(CCO)(H)	H(CC[5]C)	116.2280	0.354	2	116.2280	0.125	2	116.4957	0.527	6	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[5]C[5]O[5])(CCCH)(H)	C(CC[5]H)(CH3)(CCO)(H)	H(CC[5]C)	C(C[5]C[5]O[5])(CCCH)(H)	C(CC[5]H)(CH3)(CCO)(H)	H(CC[5]C)	117.3710	0.305	2	117.3710	0.093	2	116.4957	0.527	6	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-3:H-1:	C-3:	C(C[5]N[5]2)(CCCH)(H)	C(CC[5]H)(CH3)(COO)(H)	H(CC[5]C)	C(C[5]N[5]2)(CCCH)(H)	C(CC[5]H)(CH3)(COO)(H)	H(CC[5]C)	115.8880	0.000	2	115.8880	0.000	2	116.4957	0.527	6	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C-3:	C(C[5]C[5]2)(CCHN)(H)	C(CC[5]H)(CH3)(NCH)(H)	H(CC[5]C)	C(C[5]C[5]2)(CCHN)(H)	C(CC[5]H)(CH3)(NCH)(H)	H(CC[5]C)	112.1510	0.000	1	112.1510	0.000	1	112.1510	0.000	1	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	C[6a]-3:C-4:H-1:	C-3:C-4:N-3:H-1:	C-3:	C(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]H)(CCHH)(NCH)(H)	H(CC[6a]C)	C(C[6a]C[6a]2)(CCHN)(H)	C(CC[6a]H)(CCHH)(NCH)(H)	H(CC[6a]C)	122.8100	0.000	1	122.8100	0.000	1	122.8100	0.000	1	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	N-3:C-4:H-1:	N-3:C-4:C-3:H-1:	C-3:	C(NC[6a]Al)(CCHN)(H)	C(NC[6a]Al)(CCHN)(CHN)(H)	H(CCN)	C(NC[6a]Al)(CCHN)(H)	C(NC[6a]Al)(CCHN)(CHN)(H)	H(CCN)	120.3660	0.000	1	120.3660	0.000	1	120.3660	0.000	1	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:3:1:	3:	N[5]-3:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(N[5]C[5]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	H(CN[5]C)	C(N[5]C[5]2)(CC[6a]CH)(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CN[5]H)(H)	H(CN[5]C)	117.0680	0.000	1	117.0680	0.000	1	117.0680	0.000	1	117.2809	4.980	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5,6a]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	H(CC[5]C)	C(C[5]C[5,6a]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	H(CC[5]C)	115.9660	0.374	3	115.9660	0.140	3	116.4470	0.380	10	116.1329	0.724	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5]2)(CCCH)(H)	C(CC[5]H)(CH3)2(H)	H(CC[5]C)	C(C[5]C[5]2)(CCCH)(H)	C(CC[5]H)(CH3)2(H)	H(CC[5]C)	116.6125	0.161	2	116.6125	0.026	2	116.4470	0.380	10	116.1329	0.724	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	H(CC[5]C)	C(C[5]C[5]N[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	H(CC[5]C)	116.3117	0.615	3	116.3117	0.378	3	116.4470	0.380	10	116.1329	0.724	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5]O[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	H(CC[5]C)	C(C[5]C[5]O[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	H(CC[5]C)	117.6550	0.000	1	117.6550	0.000	1	116.4470	0.380	10	116.1329	0.724	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5]C[5]S[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	H(CC[5]C)	C(C[5]C[5]S[5])(CCCH)(H)	C(CC[5]H)(CH3)2(H)	H(CC[5]C)	116.7570	0.000	1	116.7570	0.000	1	116.4470	0.380	10	116.1329	0.724	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:1:	3:	C[5]-3:C-4:H-1:	C-3:Si-4:Si-4:H-1:	C-3:	C(C[5]Si[5]C[5])(CSi2H)(H)	C(CC[5]H)(SiC3)2(H)	H(CC[5]C)	C(C[5]Si[5]C[5])(CSi2H)(H)	C(CC[5]H)(SiC3)2(H)	H(CC[5]C)	114.6810	0.177	2	114.6810	0.031	2	114.6810	0.031	2	116.1329	0.724	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:1:	3:	C[5a]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[5a]C[5a]N[5a])(CCCH)(H)	C(CC[5a]H)(CH3)2(H)	H(CC[5a]C)	C(C[5a]C[5a]N[5a])(CCCH)(H)	C(CC[5a]H)(CH3)2(H)	H(CC[5a]C)	116.4670	0.000	1	116.4670	0.000	1	116.4670	0.000	1	116.1329	0.724	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6]C[6]2)(CCCH)(H)	C(CC[6]H)(CCCO)(CHHO)(H)	H(CC[6]C)	C(C[6]C[6]2)(CCCH)(H)	C(CC[6]H)(CCCO)(CHHO)(H)	H(CC[6]C)	114.6880	0.000	1	114.6880	0.000	1	116.0186	0.867	5	116.1329	0.724	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:1:	3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:H-1:	C-3:	C(C[6]C[6]N[6])(CCCH)(H)	C(CC[6]H)(CH3)2(H)	H(CC[6]C)	C(C[6]C[6]N[6])(CCCH)(H)	C(CC[6]H)(CH3)2(H)	H(CC[6]C)	116.3512	0.647	4	116.3512	0.418	4	116.0186	0.867	5	116.1329	0.724	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:3:	3:	C-3:C-4:H-1:	C[5]-3:C-4:C-4:C-3:	C-3:	C(CC[5,6]H)(CC[5]CC)(H)	C(C[5]C[5,5,6]N[5])(CH3)2(CCH)	H(CCC)	C(CC[5,6]H)(CC[5]CC)(H)	C(C[5]C[5,5,6]N[5])(CH3)2(CCH)	H(CCC)	113.1070	0.000	1	113.1070	0.000	1	113.1070	0.000	1	113.1070	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[4]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[4]C[4,6a]P[4])(CC3)(H)	C(CC[4]H)(CH3)3	H(CC[4]C)	C(C[4]C[4,6a]P[4])(CC3)(H)	C(CC[4]H)(CH3)3	H(CC[4]C)	114.4283	0.760	3	114.4283	0.578	3	114.4488	0.387	4	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[4]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[4]Ga[4]Si[4])(CC3)(H)	C(CC[4]H)(CH3)3	H(CC[4]C)	C(C[4]Ga[4]Si[4])(CC3)(H)	C(CC[4]H)(CH3)3	H(CC[4]C)	114.5100	0.000	1	114.5100	0.000	1	114.4488	0.387	4	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]B[5]P[5])(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	C(C[5]B[5]P[5])(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	112.3360	0.416	2	112.3360	0.173	2	113.5183	1.591	10	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]B[5]S[5])(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	C(C[5]B[5]S[5])(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	113.0150	2.210	2	113.0150	4.886	2	113.5183	1.591	10	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5,6a]B[5])(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	C(C[5]C[5,6a]B[5])(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	112.9450	0.000	1	112.9450	0.000	1	113.5183	1.591	10	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5,6a]C[5])(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	C(C[5]C[5,6a]C[5])(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	113.9900	0.000	1	113.9900	0.000	1	113.5183	1.591	10	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]C[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	C(C[5]C[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	114.6855	1.135	2	114.6855	1.288	2	113.5183	1.591	10	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[5]P[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	C(C[5]P[5]2)(CC3)(H)	C(CC[5]H)(CH3)3	H(CC[5]C)	114.0875	0.863	2	114.0875	0.745	2	113.5183	1.591	10	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[5]-3:C-4:H-1:	C-3:Si-4:C-4:C-4:	C-3:	C(C[5]C[5,6]N[5])(CSiCC)(H)	C(CC[5]H)(SiCCO)(CH3)2	H(CC[5]C)	C(C[5]C[5,6]N[5])(CSiCC)(H)	C(CC[5]H)(SiCCO)(CH3)2	H(CC[5]C)	115.9120	0.000	1	115.9120	0.000	1	115.9120	0.000	1	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]B[6]S[6])(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	C(C[6]B[6]S[6])(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	112.7200	0.000	1	112.7200	0.000	1	113.1164	1.222	8	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]C[6,6a]B[6])(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	C(C[6]C[6,6a]B[6])(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	112.2650	0.040	2	112.2650	0.002	2	113.1164	1.222	8	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]C[6,6a]C[6])(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	C(C[6]C[6,6a]C[6])(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	113.3990	0.000	1	113.3990	0.000	1	113.1164	1.222	8	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]C[6,6a]O[6])(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	C(C[6]C[6,6a]O[6])(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	115.6470	0.000	1	115.6470	0.000	1	113.1164	1.222	8	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]C[6]2)(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	C(C[6]C[6]2)(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	113.3140	0.000	1	113.3140	0.000	1	113.1164	1.222	8	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]Ga[6]Ge[6])(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	C(C[6]Ga[6]Ge[6])(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	112.6170	0.000	1	112.6170	0.000	1	113.1164	1.222	8	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[6]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6]N[6]2)(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	C(C[6]N[6]2)(CC3)(H)	C(CC[6]H)(CH3)3	H(CC[6]C)	112.7040	0.000	1	112.7040	0.000	1	113.1164	1.222	8	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	3:4:4:4:	3:	C[6a]-3:C-4:H-1:	C-3:C-4:C-4:C-4:	C-3:	C(C[6a]B[6,6,6a]C[6a,6a])(CC3)(H)	C(CC[6a]H)(CH3)3	H(CC[6a]C)	C(C[6a]B[6,6,6a]C[6a,6a])(CC3)(H)	C(CC[6a]H)(CH3)3	H(CC[6a]C)	112.4160	0.000	1	112.4160	0.000	1	112.4160	0.000	1	113.5932	1.548	24	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C-3:	C(CC[6a]2)(CCFF)(H)	C(CBrFF)(CCH)(F)2	H(CCC)	C(CC[6a]2)(CCFF)(H)	C(CBrFF)(CCH)(F)2	H(CCC)	115.8580	0.000	1	115.8580	0.000	1	116.1893	0.107	3	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C-3:	C(CC[6a]2)(CCFF)(H)	C(CCFF)(CCH)(F)2	H(CCC)	C(CC[6a]2)(CCFF)(H)	C(CCFF)(CCH)(F)2	H(CCC)	116.1970	0.000	1	116.1970	0.000	1	116.1893	0.107	3	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:F-1:F-1:	C-3:	C(CC[6a]C)(CCFF)(H)	C(CCFF)(CCH)(F)2	H(CCC)	C(CC[6a]C)(CCFF)(H)	C(CCFF)(CCH)(F)2	H(CCC)	116.5130	0.000	1	116.5130	0.000	1	116.1893	0.107	3	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:F-1:H-1:	C-3:	C(CC[6a]H)(CCFH)(H)	C(CHHO)(CCH)(F)(H)	H(CCC)	C(CC[6a]H)(CCFH)(H)	C(CHHO)(CCH)(F)(H)	H(CCC)	117.6622	0.893	5	117.6622	0.797	5	117.6622	0.797	5	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CB[5]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CB[5]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	113.6140	0.000	1	113.6140	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CB[5]Br)(CCHH)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	C(CB[5]Br)(CCHH)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	115.4310	0.000	1	115.4310	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CB[6a]B[5])(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CB[6a]B[5])(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.1530	0.000	1	117.1530	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[3]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[3]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.0140	0.000	1	116.0140	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[3]Si)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[3]Si)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	114.9185	1.415	2	114.9185	2.002	2	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[4]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[4]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.7080	0.000	1	117.7080	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5,5,6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[5,5,6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	114.2270	0.000	1	114.2270	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[5,5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.6640	0.000	1	117.6640	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]N)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[5,6]N)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	121.5600	0.000	1	121.5600	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]C)(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	C(CC[5]C)(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	116.5640	0.000	1	116.5640	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]C)(CCHH)(H)	C(CCCO)(CCH)(H)2	H(CCC)	C(CC[5]C)(CCHH)(H)	C(CCCO)(CCH)(H)2	H(CCC)	116.8140	0.000	1	116.8140	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	115.6193	1.190	6	115.6193	1.416	6	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]C)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	H(CCC)	C(CC[5]C)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	H(CCC)	114.5355	2.304	2	114.5355	5.311	2	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]C)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	H(CCC)	C(CC[5]C)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	H(CCC)	114.5630	0.000	1	114.5630	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]C)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CC[5]C)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	115.0210	0.000	1	115.0210	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	C(CC[5]H)(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	118.9360	0.967	5	118.9360	0.935	5	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CCHH)(H)	C(CCCO)(CCH)(H)2	H(CCC)	C(CC[5]H)(CCHH)(H)	C(CCCO)(CCH)(H)2	H(CCC)	118.0500	0.000	1	118.0500	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[5]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.3852	2.370	9	117.3852	5.616	9	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CCHH)(H)	C(CC[5]CH)(CCH)(H)2	H(CCC)	C(CC[5]H)(CCHH)(H)	C(CC[5]CH)(CCH)(H)2	H(CCC)	115.9560	0.000	1	115.9560	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CCHH)(H)	C(CC[6a]CC)(CCH)(H)2	H(CCC)	C(CC[5]H)(CCHH)(H)	C(CC[6a]CC)(CCH)(H)2	H(CCC)	119.0943	0.291	6	119.0943	0.084	6	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CC[5]H)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	116.8130	0.000	1	116.8130	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	C(CC[5]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	116.1200	0.000	1	116.1200	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5a]C[6a])(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	C(CC[5a]C[6a])(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	118.4890	0.000	1	118.4890	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[5a]H)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CC[5a]H)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	116.9845	0.414	2	116.9845	0.171	2	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]C)(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	C(CC[6]C)(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	116.9790	0.000	1	116.9790	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]C)(CCHH)(H)	C(CCCH)(CCH)(H)2	H(CCC)	C(CC[6]C)(CCHH)(H)	C(CCCH)(CCH)(H)2	H(CCC)	115.8260	0.000	1	115.8260	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	115.3905	0.641	2	115.3905	0.411	2	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]C)(CCHH)(H)	C(CCHO)(CCH)(H)2	H(CCC)	C(CC[6]C)(CCHH)(H)	C(CCHO)(CCH)(H)2	H(CCC)	118.3502	0.297	5	118.3502	0.088	5	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]C)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CC[6]C)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	116.2860	0.000	1	116.2860	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]H)(CCHH)(H)	C(CCCH)(CCH)(H)2	H(CCC)	C(CC[6]H)(CCHH)(H)	C(CCCH)(CCH)(H)2	H(CCC)	117.1529	0.481	8	117.1529	0.231	8	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.7992	0.889	18	116.7992	0.790	18	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]H)(CCHH)(H)	C(CC[5,5]CH)(CCH)(H)2	H(CCC)	C(CC[6]H)(CCHH)(H)	C(CC[5,5]CH)(CCH)(H)2	H(CCC)	116.6170	0.000	1	116.6170	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]H)(CCHH)(H)	C(CC[5]CH)(CCH)(H)2	H(CCC)	C(CC[6]H)(CCHH)(H)	C(CC[5]CH)(CCH)(H)2	H(CCC)	118.8010	0.000	1	118.8010	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]H)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	H(CCC)	C(CC[6]H)(CCHH)(H)	C(CC[6]HH)(CCH)(H)2	H(CCC)	115.6488	0.734	4	115.6488	0.538	4	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	H(CCC)	C(CC[6]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	H(CCC)	115.7250	0.000	1	115.7250	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	C(CC[6]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	115.8280	0.000	1	115.8280	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[6a]2)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.3386	1.412	8	116.3386	1.993	8	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]2)(CCHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	C(CC[6a]2)(CCHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	116.5439	0.293	7	116.5439	0.086	7	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]2)(CCHH)(H)	C(CN[6]HH)(CCH)(H)2	H(CCC)	C(CC[6a]2)(CCHH)(H)	C(CN[6]HH)(CCH)(H)2	H(CCC)	116.8410	0.000	1	116.8410	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]B)(CCHH)(H)	C(CCCH)(CCH)(H)2	H(CCC)	C(CC[6a]B)(CCHH)(H)	C(CCCH)(CCH)(H)2	H(CCC)	115.9720	0.000	1	115.9720	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]B)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[6a]B)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.3377	1.339	3	116.3377	1.792	3	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	115.9340	0.212	4	115.9340	0.045	4	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CCHH)(H)	C(CCCN)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CCHH)(H)	C(CCCN)(CCH)(H)2	H(CCC)	118.8765	0.090	2	118.8765	0.008	2	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.5664	0.942	10	116.5664	0.888	10	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CCHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CCHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	117.0480	0.000	1	117.0480	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CCHH)(H)	C(CHHO)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CCHH)(H)	C(CHHO)(CCH)(H)2	H(CCC)	116.4840	0.426	2	116.4840	0.181	2	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CCHH)(H)	C(CN[5a]HH)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CCHH)(H)	C(CN[5a]HH)(CCH)(H)2	H(CCC)	116.8880	0.000	1	116.8880	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	117.7467	0.391	4	117.7467	0.153	4	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CCCN)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CCCN)(CCH)(H)2	H(CCC)	116.4395	0.138	2	116.4395	0.019	2	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.9932	1.882	17	116.9932	3.543	17	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CCHO)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CCHO)(CCH)(H)2	H(CCC)	117.2080	1.559	3	117.2080	2.431	3	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CC[6a]HN)(CCH)(H)2	H(CCC)	117.7990	0.000	1	117.7990	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CC[6a]N[5]C)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CC[6a]N[5]C)(CCH)(H)2	H(CCC)	117.7660	0.000	1	117.7660	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	116.1565	0.914	2	116.1565	0.836	2	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	115.8895	2.043	2	115.8895	4.173	2	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CHHS)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CHHS)(CCH)(H)2	H(CCC)	118.0095	0.166	2	118.0095	0.028	2	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CCHH)(H)	C(CN[6]CH)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CCHH)(H)	C(CN[6]CH)(CCH)(H)2	H(CCC)	117.3950	0.000	1	117.3950	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]N)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[6a]N)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.4180	0.000	1	117.4180	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[6a]N)(CCHH)(H)	C(CF3)(CCH)(H)2	H(CCC)	C(CC[6a]N)(CCHH)(H)	C(CF3)(CCH)(H)2	H(CCC)	117.3740	0.000	1	117.3740	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CN[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CN[5]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	115.1510	0.000	1	115.1510	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CN[5]C)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CN[5]C)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	115.9340	0.000	1	115.9340	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CN[5]H)(CCHH)(H)	C(CC[6a]CO)(CCH)(H)2	H(CCC)	C(CN[5]H)(CCHH)(H)	C(CC[6a]CO)(CCH)(H)2	H(CCC)	118.9630	0.411	5	118.9630	0.169	5	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CN[5]H)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CN[5]H)(CCHH)(H)	C(CH3)(CCH)(H)2	H(CCC)	125.1950	0.000	1	125.1950	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CN[5]N)(CCHH)(H)	C(CC[6a]HH)(CCH)(H)2	H(CCC)	C(CN[5]N)(CCHH)(H)	C(CC[6a]HH)(CCH)(H)2	H(CCC)	116.4500	0.000	1	116.4500	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CN[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CN[6]H)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.8980	0.000	1	116.8980	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CS[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CS[6]C)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.9330	0.000	1	116.9330	0.000	1	116.9662	2.596	181	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	In-4:C-3:H-1:H-1:	C-3:	C(CC[6a]2)(CInHH)(H)	C(InBr2N)(CCH)(H)2	H(CCC)	C(CC[6a]2)(CInHH)(H)	C(InBr2N)(CCH)(H)2	H(CCC)	117.8760	0.000	1	117.8760	0.000	1	117.8760	0.000	1	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(H)	C(NAgCC)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CHHN)(H)	C(NAgCC)(CCH)(H)2	H(CCC)	118.1580	0.611	12	118.1580	0.374	12	117.9006	1.232	14	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CC[6a]H)(CHHN)(H)	C(NC[3x6]HH)(CCH)(H)2	H(CCC)	C(CC[6a]H)(CHHN)(H)	C(NC[3x6]HH)(CCH)(H)2	H(CCC)	116.3560	2.519	2	116.3560	6.344	2	117.9006	1.232	14	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CC[5]H)(CHHP)(H)	C(PC[6a]3)(CCH)(H)2	H(CCC)	C(CC[5]H)(CHHP)(H)	C(PC[6a]3)(CCH)(H)2	H(CCC)	118.4170	0.000	1	118.4170	0.000	1	118.4170	0.000	1	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	S-4:C-3:H-1:H-1:	C-3:	C(CC[6a]C)(CHHS)(H)	C(SC[6a]OO)(CCH)(H)2	H(CCC)	C(CC[6a]C)(CHHS)(H)	C(SC[6a]OO)(CCH)(H)2	H(CCC)	117.0580	0.000	1	117.0580	0.000	1	117.7835	1.053	2	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C-3:C-4:H-1:	S-4:C-3:H-1:H-1:	C-3:	C(CN[5a]H)(CHHS)(H)	C(SC[6a]OO)(CCH)(H)2	H(CCC)	C(CN[5a]H)(CHHS)(H)	C(SC[6a]OO)(CCH)(H)2	H(CCC)	118.5090	0.000	1	118.5090	0.000	1	117.7835	1.053	2	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[4]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[4]C[4]2)(CCHH)(H)	C(CC[6a]HN)(CC[4]H)(H)2	H(CC[4]C)	C(C[4]C[4]2)(CCHH)(H)	C(CC[6a]HN)(CC[4]H)(H)2	H(CC[4]C)	120.4400	0.000	1	120.4400	0.000	1	120.4400	0.000	1	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]HH)(CC[5]H)(H)2	H(CC[5]C)	C(C[5]C[5]2)(CCHH)(H)	C(CC[5]HH)(CC[5]H)(H)2	H(CC[5]C)	114.6010	0.000	1	114.6010	0.000	1	114.6010	0.000	1	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2)(CC[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	H(CC[5]C)	C(C[5]C[5]2)(CC[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	H(CC[5]C)	118.6140	0.000	1	118.6140	0.000	1	118.6140	0.000	1	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[3,6]C[6,6]H)(CC[5]H)(H)2	H(CC[5]C)	C(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[3,6]C[6,6]H)(CC[5]H)(H)2	H(CC[5]C)	117.1730	0.000	1	117.1730	0.000	1	116.7328	0.464	4	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[5]-3:C-4:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)2	H(CC[5]C)	C(C[5]C[5]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)2	H(CC[5]C)	116.5860	0.753	3	116.5860	0.566	3	116.7328	0.464	4	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]HH)(CC[6]H)(H)2	H(CC[6]C)	C(C[6]C[6]2)(CCHH)(H)	C(CC[6]HH)(CC[6]H)(H)2	H(CC[6]C)	108.1440	0.000	1	108.1440	0.000	1	108.1440	0.000	1	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6]C[5,6]C[6])(CC[5]HH)(H)	C(C[5]C[5]2H)(CC[6]H)(H)2	H(CC[6]C)	C(C[6]C[5,6]C[6])(CC[5]HH)(H)	C(C[5]C[5]2H)(CC[6]H)(H)2	H(CC[6]C)	114.9485	0.151	2	114.9485	0.023	2	115.8000	2.186	3	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6,6a]C[6])(CC[5]HH)(H)	C(C[5]C[5]2C)(CC[6]H)(H)2	H(CC[6]C)	C(C[6]C[6,6a]C[6])(CC[5]HH)(H)	C(C[5]C[5]2C)(CC[6]H)(H)2	H(CC[6]C)	117.5030	0.000	1	117.5030	0.000	1	115.8000	2.186	3	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2)(CC[6]HH)(H)	C(C[6]C[5,5,6,6]C[6]C)(CC[6]H)(H)2	H(CC[6]C)	C(C[6]C[6]2)(CC[6]HH)(H)	C(C[6]C[5,5,6,6]C[6]C)(CC[6]H)(H)2	H(CC[6]C)	118.6950	0.000	1	118.6950	0.000	1	118.8077	0.010	3	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[6]-3:C-4:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(C[6]C[6]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CC[6]H)(H)2	H(CC[6]C)	C(C[6]C[6]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(CC[6]H)(H)2	H(CC[6]C)	118.8640	0.023	2	118.8640	0.001	2	118.8077	0.010	3	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	C[6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HH)(CC[6a]H)(H)2	H(CC[6a]C)	C(C[6a]C[6a]2)(CCHH)(H)	C(CC[6a]HH)(CC[6a]H)(H)2	H(CC[6a]C)	106.4440	0.000	1	106.4440	0.000	1	106.4440	0.000	1	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	N-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(NC[6]O)(CCHH)(H)	C(CCHH)(CHN)(H)2	H(CCN)	C(NC[6]O)(CCHH)(H)	C(CCHH)(CHN)(H)2	H(CCN)	118.6900	0.000	1	118.6900	0.000	1	118.6900	0.000	1	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	N-3:C-4:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(NC[6]Fe)(CHHP)(H)	C(PC[6]2Fe)(CHN)(H)2	H(CCN)	C(NC[6]Fe)(CHHP)(H)	C(PC[6]2Fe)(CHN)(H)2	H(CCN)	120.4115	0.138	2	120.4115	0.019	2	120.1082	0.104	5	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	N-3:C-4:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Fe)(CHHP)(H)	C(PC[6]2Fe)(CHN)(H)2	H(CCN)	C(NC[6a]Fe)(CHHP)(H)	C(PC[6]2Fe)(CHN)(H)2	H(CCN)	119.9605	0.267	2	119.9605	0.071	2	120.1082	0.104	5	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	N-3:C-4:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(NC[6a]Fe)(CHHP)(H)	C(PC[6a]2Fe)(CHN)(H)2	H(CCN)	C(NC[6a]Fe)(CHHP)(H)	C(PC[6a]2Fe)(CHN)(H)2	H(CCN)	119.7970	0.000	1	119.7970	0.000	1	120.1082	0.104	5	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:1:1:	3:	P-3:C-4:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(PC[6a]Pt)(CHHP)(H)	C(PC[6a]2Pt)(CHP)(H)2	H(CCP)	C(PC[6a]Pt)(CHHP)(H)	C(PC[6a]2Pt)(CHP)(H)2	H(CCP)	120.7580	0.000	1	120.7580	0.000	1	120.7580	0.000	1	117.0708	3.519	229	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:C-2:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CB[5]HH)(CCH)(CN)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CB[5]HH)(CCH)(CN)(H)	H(CCC)	117.4800	0.604	2	117.4800	0.365	2	117.4800	0.365	2	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-2:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CF3)(CCH)(NN)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CF3)(CCH)(NN)(H)	H(CCC)	118.5290	0.000	1	118.5290	0.000	1	118.5290	0.000	1	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[3]C)(CCHO)(H)	C(CCHO)(CCH)(OC)(H)	H(CCC)	C(CC[3]C)(CCHO)(H)	C(CCHO)(CCH)(OC)(H)	H(CCC)	116.8430	0.000	1	116.8430	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[3]H)(CCHO)(H)	C(CCHO)(CCH)(OH)(H)	H(CCC)	C(CC[3]H)(CCHO)(H)	C(CCHO)(CCH)(OH)(H)	H(CCC)	116.9930	0.000	1	116.9930	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[5]C)(CCHO)(H)	C(CCHO)(CCH)(OH)(H)	H(CCC)	C(CC[5]C)(CCHO)(H)	C(CCHO)(CCH)(OH)(H)	H(CCC)	116.1370	0.000	1	116.1370	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[5]H)(CCHO)(H)	C(CCHH)(CCH)(OC)(H)	H(CCC)	C(CC[5]H)(CCHO)(H)	C(CCHH)(CCH)(OC)(H)	H(CCC)	120.6420	0.000	1	120.6420	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[5]H)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	C(CC[5]H)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	117.3180	0.000	1	117.3180	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[5]H)(CCHO)(H)	C(CH3)(CCH)(OC)(H)	H(CCC)	C(CC[5]H)(CCHO)(H)	C(CH3)(CCH)(OC)(H)	H(CCC)	121.7300	0.000	1	121.7300	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[5a]H)(CCHO)(H)	C(CFFP)(CCH)(OH)(H)	H(CCC)	C(CC[5a]H)(CCHO)(H)	C(CFFP)(CCH)(OH)(H)	H(CCC)	118.9390	0.000	1	118.9390	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6]H)(CCHO)(H)	C(CC3)(CCH)(OC)(H)	H(CCC)	C(CC[6]H)(CCHO)(H)	C(CC3)(CCH)(OC)(H)	H(CCC)	111.6210	0.000	1	111.6210	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6]H)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	C(CC[6]H)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	118.5380	0.000	1	118.5380	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6]H)(CCHO)(H)	C(CH3)(CCH)(OH)(H)	H(CCC)	C(CC[6]H)(CCHO)(H)	C(CH3)(CCH)(OH)(H)	H(CCC)	117.5237	0.648	3	117.5237	0.420	3	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(CC3)(CCH)(OH)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(CC3)(CCH)(OH)(H)	H(CCC)	117.5925	0.279	2	117.5925	0.078	2	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(CCCH)(CCH)(OC)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(CCCH)(CCH)(OC)(H)	H(CCC)	114.5210	0.000	1	114.5210	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(CCCH)(CCH)(OH)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(CCCH)(CCH)(OH)(H)	H(CCC)	124.2070	0.000	1	124.2070	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(CCHH)(CCH)(OC)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(CCHH)(CCH)(OC)(H)	H(CCC)	118.4180	0.000	1	118.4180	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(CCHN)(CCH)(OC)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(CCHN)(CCH)(OC)(H)	H(CCC)	118.2510	0.000	1	118.2510	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(CCHO)(CCH)(OC)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(CCHO)(CCH)(OC)(H)	H(CCC)	117.8200	0.000	1	117.8200	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(CClHH)(CCH)(OH)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(CClHH)(CCH)(OH)(H)	H(CCC)	116.1080	0.000	1	116.1080	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(CH3)(CCH)(OC)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(CH3)(CCH)(OC)(H)	H(CCC)	117.6130	0.000	1	117.6130	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CCHO)(H)	C(CN[5]CH)(CCH)(OH)(H)	H(CCC)	C(CC[6a]H)(CCHO)(H)	C(CN[5]CH)(CCH)(OH)(H)	H(CCC)	118.2120	0.277	2	118.2120	0.077	2	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CC[6a]O)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	C(CC[6a]O)(CCHO)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	113.4070	0.000	1	113.4070	0.000	1	117.6369	6.248	24	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	P-4:C-3:O-2:H-1:	C-3:	C(CC[6]H)(CHOP)(H)	C(PO3)(CCH)(OH)(H)	H(CCC)	C(CC[6]H)(CHOP)(H)	C(PO3)(CCH)(OH)(H)	H(CCC)	118.4740	0.000	1	118.4740	0.000	1	118.1340	0.231	2	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	P-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CHOP)(H)	C(PO3)(CCH)(OH)(H)	H(CCC)	C(CC[6a]H)(CHOP)(H)	C(PO3)(CCH)(OH)(H)	H(CCC)	117.7940	0.000	1	117.7940	0.000	1	118.1340	0.231	2	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:2:1:	3:	C-3:C-4:H-1:	Si-4:C-3:O-2:H-1:	C-3:	C(CC[6a]H)(CSiHO)(H)	C(SiC3)(CCH)(OC)(H)	H(CCC)	C(CC[6a]H)(CSiHO)(H)	C(SiC3)(CCH)(OC)(H)	H(CCC)	117.3580	0.000	1	117.3580	0.000	1	117.3580	0.000	1	117.6800	5.023	30	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CC[3,5]H)(CCCH)(H)	C(CC[5a]HH)(CCC)(CCH)(H)	H(CCC)	C(CC[3,5]H)(CCCH)(H)	C(CC[5a]HH)(CCC)(CCH)(H)	H(CCC)	116.4220	0.000	1	116.4220	0.000	1	117.4010	2.275	9	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CC[5,6]H)(CCCH)(H)	C(CCHH)(CCH)(COO)(H)	H(CCC)	C(CC[5,6]H)(CCCH)(H)	C(CCHH)(CCH)(COO)(H)	H(CCC)	118.1470	0.000	1	118.1470	0.000	1	117.4010	2.275	9	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CC[6a]2)(CCCH)(H)	C(CHHS)(CCH)(CNO)(H)	H(CCC)	C(CC[6a]2)(CCCH)(H)	C(CHHS)(CCH)(CNO)(H)	H(CCC)	118.9470	0.000	1	118.9470	0.000	1	117.4010	2.275	9	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCH)(COO)(H)	H(CCC)	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCH)(COO)(H)	H(CCC)	117.8070	0.000	1	117.8070	0.000	1	117.4010	2.275	9	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CC[6a]C)(CCCH)(H)	C(CH3)(CCC)(CCH)(H)	H(CCC)	C(CC[6a]C)(CCCH)(H)	C(CH3)(CCC)(CCH)(H)	H(CCC)	113.8990	0.000	1	113.8990	0.000	1	117.4010	2.275	9	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CCH)(COO)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CCH)(COO)(H)	H(CCC)	117.9020	0.000	1	117.9020	0.000	1	117.4010	2.275	9	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CCH)(COO)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HN)(CCH)(COO)(H)	H(CCC)	117.0520	0.000	1	117.0520	0.000	1	117.4010	2.275	9	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HO)(CCH)(COO)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HO)(CCH)(COO)(H)	H(CCC)	118.2165	0.404	2	118.2165	0.163	2	117.4010	2.275	9	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[3]C)(CCHN)(H)	C(CCCH)(CCH)(NCC)(H)	H(CCC)	C(CC[3]C)(CCHN)(H)	C(CCCH)(CCH)(NCC)(H)	H(CCC)	116.4660	0.000	1	116.4660	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[5]H)(CCHN)(H)	C(CH3)(CCH)(NCS)(H)	H(CCC)	C(CC[5]H)(CCHN)(H)	C(CH3)(CCH)(NCS)(H)	H(CCC)	114.2530	0.000	1	114.2530	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CBr3)(CCH)(NHS)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CBr3)(CCH)(NHS)(H)	H(CCC)	118.1720	0.000	1	118.1720	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CBrHH)(CCH)(NCH)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CBrHH)(CCH)(NCH)(H)	H(CCC)	116.5340	0.000	1	116.5340	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CC3)(CCH)(NHS)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CC3)(CCH)(NHS)(H)	H(CCC)	118.2290	0.000	1	118.2290	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NCC)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NCC)(H)	H(CCC)	117.3990	0.000	1	117.3990	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NCH)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NCH)(H)	H(CCC)	117.6110	0.000	1	117.6110	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NHS)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CCHH)(CCH)(NHS)(H)	H(CCC)	117.4380	0.000	1	117.4380	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CCHN)(CCH)(NCC)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CCHN)(CCH)(NCC)(H)	H(CCC)	118.1910	0.000	1	118.1910	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CCHO)(CCH)(NCH)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CCHO)(CCH)(NCH)(H)	H(CCC)	120.4010	0.000	1	120.4010	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	H(CCC)	117.1660	0.284	2	117.1660	0.081	2	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CClCH)(CCH)(NHS)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CClCH)(CCH)(NHS)(H)	H(CCC)	117.9980	0.000	1	117.9980	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CF3)(CCH)(NHS)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CF3)(CCH)(NHS)(H)	H(CCC)	118.5200	0.000	1	118.5200	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CH3)(CCH)(NCH)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CH3)(CCH)(NCH)(H)	H(CCC)	116.6300	0.000	1	116.6300	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CH3)(CCH)(NHN)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CH3)(CCH)(NHN)(H)	H(CCC)	117.7640	0.000	1	117.7640	0.000	1	117.4961	1.658	16	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C-3:C-4:H-1:	S-4:C-3:C-3:H-1:	C-3:	C(CC[6a]C)(CCHS)(H)	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	H(CCC)	C(CC[6a]C)(CCHS)(H)	C(SC[6a]OO)(CC[6a]O)(CCH)(H)	H(CCC)	116.6730	0.284	3	116.6730	0.080	3	116.6730	0.080	3	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:1:	3:	C[6]-3:C-4:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]N[6])(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	H(CC[6]C)	C(C[6]C[6,6a]N[6])(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	H(CC[6]C)	118.4300	0.000	1	118.4300	0.000	1	118.4300	0.000	1	117.4137	1.643	29	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]C)(CCCO)(H)	C(CF3)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]C)(CCCO)(H)	C(CF3)(CCH)(COO)(OH)	H(CCC)	115.6830	1.069	2	115.6830	1.143	2	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CCH)(COO)(OH)	H(CCC)	118.2070	0.363	2	118.2070	0.132	2	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CCH)(COO)(OH)	H(CCC)	118.4260	0.000	1	118.4260	0.000	1	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CCHN)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CCHN)(CCH)(COO)(OH)	H(CCC)	117.9180	0.000	1	117.9180	0.000	1	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CCHO)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CCHO)(CCH)(COO)(OH)	H(CCC)	118.7240	0.000	1	118.7240	0.000	1	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CC[5a]HH)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CC[5a]HH)(CCH)(COO)(OH)	H(CCC)	118.2980	0.000	1	118.2980	0.000	1	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]CH)(CCH)(COO)(OH)	H(CCC)	113.2650	0.000	1	113.2650	0.000	1	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CC[6a]CO)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]CO)(CCH)(COO)(OH)	H(CCC)	117.0170	0.000	1	117.0170	0.000	1	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CC[6a]HO)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CC[6a]HO)(CCH)(COO)(OH)	H(CCC)	117.9490	0.000	1	117.9490	0.000	1	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CH3)(CCH)(COO)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CH3)(CCH)(COO)(OH)	H(CCC)	117.9437	0.423	3	117.9437	0.179	3	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CN[5a]HH)(CCH)2(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CN[5a]HH)(CCH)2(OH)	H(CCC)	116.8915	0.602	2	116.8915	0.362	2	117.3119	2.127	16	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:2:	3:	C[5]-3:C-4:H-1:	C[5]-4:C-3:C-3:O-2:	C-3:	C(C[5]C[5]2)(CC[5]CO)(H)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	H(CC[5]C)	C(C[5]C[5]2)(CC[5]CO)(H)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	H(CC[5]C)	113.6180	0.000	1	113.6180	0.000	1	113.6180	0.000	1	117.0946	2.796	17	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:3:	3:	C-3:C-4:H-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC[6a]2)(CC3)(H)	C(CC[6a]HH)(CCH)3	H(CCC)	C(CC[6a]2)(CC3)(H)	C(CC[6a]HH)(CCH)3	H(CCC)	111.6747	1.630	3	111.6747	2.657	3	111.6747	2.657	3	114.1320	25.925	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:3:3:	3:	C[6a]-3:C-4:H-1:	C-4:C-3:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(CC3)(H)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	H(CC[6a]C)	C(C[6a]C[6a]2)(CC3)(H)	C(CC[6]HH)(CC[6a]H)(CCO)(COO)	H(CC[6a]C)	121.5040	0.000	1	121.5040	0.000	1	121.5040	0.000	1	114.1320	25.925	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:4:1:	3:	C[5]-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	H(CC[5]C)	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CH3)(H)	H(CC[5]C)	118.1960	0.000	1	118.1960	0.000	1	118.0610	0.036	2	115.6733	26.803	13	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:4:1:	3:	C[5]-3:C-4:H-1:	C-4:C-3:C-4:H-1:	C-3:	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	H(CC[5]C)	C(C[5]C[5]2)(CCCH)(H)	C(CC[6a]CH)(CC[5]H)(CHOO)(H)	H(CC[5]C)	117.9260	0.000	1	117.9260	0.000	1	118.0610	0.036	2	115.6733	26.803	13	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:4:1:	3:	C[5]-3:C-4:H-1:	C[3]-4:C-3:C-4:H-1:	C-3:	C(C[5]C[5]O[5])(CC[3]CH)(H)	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	H(CC[5]C)	C(C[5]C[5]O[5])(CC[3]CH)(H)	C(C[3]C[3]2H)(CC[5]H)(CH3)(H)	H(CC[5]C)	116.5650	1.245	2	116.5650	1.549	2	116.5650	1.549	2	115.6733	26.803	13	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:4:1:	3:	C[5]-3:C-4:H-1:	C[5,5]-4:C-3:C-4:H-1:	C-3:	C(C[5]C[5]O[5])(CC[5,5]CH)(H)	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	H(CC[5]C)	C(C[5]C[5]O[5])(CC[5,5]CH)(H)	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	H(CC[5]C)	117.8177	0.306	6	117.8177	0.094	6	117.8177	0.094	6	115.6733	26.803	13	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:4:1:	3:	C[5]-3:C-4:H-1:	C[5]-4:C-3:C-4:H-1:	C-3:	C(C[5]C[5]O[5])(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	H(CC[5]C)	C(C[5]C[5]O[5])(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	H(CC[5]C)	99.0930	0.000	1	99.0930	0.000	1	99.0930	0.000	1	115.6733	26.803	13	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:4:1:	3:	N[6]-3:C-4:H-1:	B-4:C-3:C-4:H-1:	C-3:	C(N[6]C[6]2)(CBCH)(H)	C(BC[6a]2H)(CN[6]H)(CH3)(H)	H(CN[6]C)	C(N[6]C[6]2)(CBCH)(H)	C(BC[6a]2H)(CN[6]H)(CH3)(H)	H(CN[6]C)	114.1000	0.000	1	114.1000	0.000	1	114.1000	0.000	1	115.6733	26.803	13	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:3:4:1:	3:	N[6]-3:C-4:H-1:	C[5]-4:C-3:C-4:H-1:	C-3:	C(N[6]C[6]2)(CC[5]CH)(H)	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	H(CN[6]C)	C(N[6]C[6]2)(CC[5]CH)(H)	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	H(CN[6]C)	114.4020	0.000	1	114.4020	0.000	1	114.4020	0.000	1	115.6733	26.803	13	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[3]O)(CCCH)(H)	C(CCCO)(CCHH)(CCH)(H)	H(CCC)	C(CC[3]O)(CCCH)(H)	C(CCCO)(CCHH)(CCH)(H)	H(CCC)	118.0620	0.000	1	118.0620	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[5]H)(CCCH)(H)	C(CC[6a]CC)(CH3)(CCH)(H)	H(CCC)	C(CC[5]H)(CCCH)(H)	C(CC[6a]CC)(CH3)(CCH)(H)	H(CCC)	118.0270	0.000	1	118.0270	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6]H)(CCCH)(H)	C(CCCO)(CH3)(CCH)(H)	H(CCC)	C(CC[6]H)(CCCH)(H)	C(CCCO)(CH3)(CCH)(H)	H(CCC)	116.5140	0.000	1	116.5140	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6]O)(CCCH)(H)	C(CH3)2(CCH)(H)	H(CCC)	C(CC[6]O)(CCCH)(H)	C(CH3)2(CCH)(H)	H(CCC)	117.3610	0.000	1	117.3610	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]C)(CCCH)(H)	C(CC[6a]HH)(CCHH)(CCH)(H)	H(CCC)	115.4510	0.000	1	115.4510	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]C)(CCCH)(H)	C(CH3)2(CCH)(H)	H(CCC)	C(CC[6a]C)(CCCH)(H)	C(CH3)2(CCH)(H)	H(CCC)	115.2620	0.000	1	115.2620	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CCHO)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CCHO)(CCH)(H)	H(CCC)	118.4895	1.008	2	118.4895	1.015	2	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CH3)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CCCH)(CH3)(CCH)(H)	H(CCC)	117.5550	0.000	1	117.5550	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CCCN)(CH3)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CCCN)(CH3)(CCH)(H)	H(CCC)	117.2063	0.271	3	117.2063	0.073	3	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CH3)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CH3)(CCH)(H)	H(CCC)	115.9283	1.087	3	115.9283	1.183	3	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CHHN)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CCHH)(CHHN)(CCH)(H)	H(CCC)	117.6350	0.000	1	117.6350	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CH3)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CH3)(CCH)(H)	H(CCC)	119.5500	0.000	1	119.5500	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CHHN)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CCHN)(CHHN)(CCH)(H)	H(CCC)	118.3760	0.000	1	118.3760	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CCHO)(CH3)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CCHO)(CH3)(CCH)(H)	H(CCC)	118.3310	0.000	1	118.3310	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	H(CCC)	117.3990	0.000	1	117.3990	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]CH)(CCHO)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]CH)(CCHO)(CCH)(H)	H(CCC)	117.1710	0.000	1	117.1710	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	H(CCC)	117.6635	0.411	2	117.6635	0.169	2	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCHO)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CC[6a]HH)(CCHO)(CCH)(H)	H(CCC)	117.2090	0.000	1	117.2090	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CH3)2(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CH3)2(CCH)(H)	H(CCC)	116.8750	0.174	2	116.8750	0.030	2	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCCH)(H)	C(CN[5]HH)(CCCH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCCH)(H)	C(CN[5]HH)(CCCH)(CCH)(H)	H(CCC)	117.3070	0.000	1	117.3070	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CC[6a]N)(CCCH)(H)	C(CCCH)(CF3)(CCH)(H)	H(CCC)	C(CC[6a]N)(CCCH)(H)	C(CCCH)(CF3)(CCH)(H)	H(CCC)	112.9370	0.000	1	112.9370	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CN[5]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	H(CCC)	C(CN[5]H)(CCCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	H(CCC)	116.3970	0.000	1	116.3970	0.000	1	117.1036	1.728	29	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:N-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CCHH)(NCCH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CCHH)(NCCH)(CCH)(H)	H(CCC)	116.9265	0.054	2	116.9265	0.003	2	116.7180	0.132	3	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:N-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHN)(H)	C(CCHO)(NCHH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHN)(H)	C(CCHO)(NCHH)(CCH)(H)	H(CCC)	116.3010	0.000	1	116.3010	0.000	1	116.7180	0.132	3	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	C-4:S-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHS)(H)	C(CHHN)(SCOO)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHS)(H)	C(CHHN)(SCOO)(CCH)(H)	H(CCC)	117.1780	0.000	1	117.1780	0.000	1	117.1780	0.000	1	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	N-4:C-4:C-3:H-1:	C-3:	C(CC[6]H)(CCHN)(H)	C(NCHH)(CH3)(CCH)(H)	H(CCC)	C(CC[6]H)(CCHN)(H)	C(NCHH)(CH3)(CCH)(H)	H(CCC)	118.8460	0.264	4	118.8460	0.070	4	118.8460	0.070	4	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	P-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2O)(CCCH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2O)(CCCH)(CCH)(H)	H(CCC)	118.2450	0.000	1	118.2450	0.000	1	116.9740	3.979	3	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	P-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2O)(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2O)(CCHH)(CCH)(H)	H(CCC)	118.0020	0.000	1	118.0020	0.000	1	116.9740	3.979	3	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	P-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHP)(H)	C(PC[6a]CO)(CH3)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHP)(H)	C(PC[6a]CO)(CH3)(CCH)(H)	H(CCC)	114.6750	0.000	1	114.6750	0.000	1	116.9740	3.979	3	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	S-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHS)(H)	C(SC[6a]OO)(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHS)(H)	C(SC[6a]OO)(CCHH)(CCH)(H)	H(CCC)	117.3605	0.745	2	117.3605	0.554	2	117.6670	0.559	3	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	S-4:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHS)(H)	C(SN[6]OO)(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHS)(H)	C(SN[6]OO)(CCHH)(CCH)(H)	H(CCC)	118.2800	0.000	1	118.2800	0.000	1	117.6670	0.559	3	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	C-3:C-4:H-1:	S-4:S-4:C-3:H-1:	C-3:	C(CC[6a]H)(CHSS)(H)	C(SC[6a]OO)2(CCH)(H)	H(CCC)	C(CC[6a]H)(CHSS)(H)	C(SC[6a]OO)2(CCH)(H)	H(CCC)	118.4950	0.000	1	118.4950	0.000	1	118.4950	0.000	1	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:1:	3:	N-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(NC[6]O)(CCCH)(H)	C(CH3)2(CHN)(H)	H(CCN)	C(NC[6]O)(CCCH)(H)	C(CH3)2(CHN)(H)	H(CCN)	118.0540	0.000	1	118.0540	0.000	1	118.0540	0.000	1	117.3154	1.644	45	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CC[5]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	H(CCC)	C(CC[5]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	H(CCC)	114.6070	0.000	1	114.6070	0.000	1	116.1569	2.044	9	116.1569	2.044	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CC[6]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	H(CCC)	C(CC[6]H)(CCCO)(H)	C(CCHH)(CH3)(CCH)(OH)	H(CCC)	117.0650	0.000	1	117.0650	0.000	1	116.1569	2.044	9	116.1569	2.044	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CC[6]H)(CCCO)(H)	C(CCHO)(CH3)(CCH)(OH)	H(CCC)	C(CC[6]H)(CCCO)(H)	C(CCHO)(CH3)(CCH)(OH)	H(CCC)	115.9000	0.600	3	115.9000	0.360	3	116.1569	2.044	9	116.1569	2.044	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CH3)(CCH)(OC)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CCCH)(CH3)(CCH)(OC)	H(CCC)	116.8620	0.000	1	116.8620	0.000	1	116.1569	2.044	9	116.1569	2.044	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CF3)(CCH)(OH)	H(CCC)	C(CC[6a]H)(CCCO)(H)	C(CCHH)(CF3)(CCH)(OH)	H(CCC)	117.7785	0.136	2	117.7785	0.019	2	116.1569	2.044	9	116.1569	2.044	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:2:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CC[6a]P)(CCCO)(H)	C(CH3)2(CCH)(OH)	H(CCC)	C(CC[6a]P)(CCCO)(H)	C(CH3)2(CCH)(OH)	H(CCC)	113.6210	0.000	1	113.6210	0.000	1	116.1569	2.044	9	116.1569	2.044	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC[5a]C)(CC3)(H)	C(CCHH)(CHHO)(CCH)(COO)	H(CCC)	C(CC[5a]C)(CC3)(H)	C(CCHH)(CHHO)(CCH)(COO)	H(CCC)	115.8860	0.000	1	115.8860	0.000	1	116.6655	1.624	6	116.4203	2.256	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC[5a]C[6a])(CC3)(H)	C(CCHH)(CHHN)(CCH)(COO)	H(CCC)	C(CC[5a]C[6a])(CC3)(H)	C(CCHH)(CHHN)(CCH)(COO)	H(CCC)	118.0090	0.346	2	118.0090	0.120	2	116.6655	1.624	6	116.4203	2.256	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC[6a]Br)(CC3)(H)	C(CH3)2(CCH)(COO)	H(CCC)	C(CC[6a]Br)(CC3)(H)	C(CH3)2(CCH)(COO)	H(CCC)	114.7310	0.000	1	114.7310	0.000	1	116.6655	1.624	6	116.4203	2.256	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC[6a]H)(CC3)(H)	C(CH3)2(CCH)(CNO)	H(CCC)	C(CC[6a]H)(CC3)(H)	C(CH3)2(CCH)(CNO)	H(CCC)	116.8200	0.000	1	116.8200	0.000	1	116.6655	1.624	6	116.4203	2.256	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC[6a]H)(CC3)(H)	C(CH3)2(CCH)(COO)	H(CCC)	C(CC[6a]H)(CC3)(H)	C(CH3)2(CCH)(COO)	H(CCC)	116.5380	0.000	1	116.5380	0.000	1	116.6655	1.624	6	116.4203	2.256	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-3:N-3:	C-3:	C(CC[6a]H)(CCCN)(H)	C(CHHN)(CF3)(CCH)(NHS)	H(CCC)	C(CC[6a]H)(CCCN)(H)	C(CHHN)(CF3)(CCH)(NHS)	H(CCC)	115.0105	1.942	2	115.0105	3.773	2	115.0105	3.773	2	116.4203	2.256	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:3:3:	3:	N-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(NNiC)(CC3)(H)	C(CC[6a]HH)2(CHN)(COO)	H(CCN)	C(NNiC)(CC3)(H)	C(CC[6a]HH)2(CHN)(COO)	H(CCN)	117.7690	0.000	1	117.7690	0.000	1	117.7690	0.000	1	116.4203	2.256	9	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CAlH)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CAlH)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	114.7290	0.000	1	114.7290	0.000	1	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CAlP)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CAlP)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	113.4573	1.739	13	113.4573	3.026	13	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CB[5]H)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CB[5]H)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	115.8580	0.000	1	115.8580	0.000	1	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[4]H)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CC[4]H)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	115.6497	0.523	3	115.6497	0.273	3	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[5]C)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CC[5]C)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	113.7910	0.601	2	113.7910	0.361	2	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[5]H)(CC3)(H)	C(CCHH)(CH3)2(CCH)	H(CCC)	C(CC[5]H)(CC3)(H)	C(CCHH)(CH3)2(CCH)	H(CCC)	108.4950	0.000	1	108.4950	0.000	1	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[6a]2)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CC[6a]2)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	113.5135	0.049	2	113.5135	0.002	2	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[6a]Al)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CC[6a]Al)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	113.2442	0.460	5	113.2442	0.211	5	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[6a]B)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CC[6a]B)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	112.8445	0.431	2	112.8445	0.185	2	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[6a]B[5])(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CC[6a]B[5])(CC3)(H)	C(CH3)3(CCH)	H(CCC)	113.8845	0.135	2	113.8845	0.018	2	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC[6a]Ga)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CC[6a]Ga)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	113.8708	0.400	6	113.8708	0.160	6	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CGaGe)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CGaGe)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	113.4730	0.136	2	113.4730	0.018	2	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CIrH)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CIrH)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	114.3110	0.000	1	114.3110	0.000	1	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CNiO)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CNiO)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	116.0790	0.000	1	116.0790	0.000	1	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(COsC)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(COsC)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	116.3180	0.000	1	116.3180	0.000	1	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CP[5]Al)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CP[5]Al)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	111.7600	0.655	2	111.7600	0.429	2	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CRhH)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CRhH)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	116.2790	0.000	1	116.2790	0.000	1	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CSiC)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CSiC)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	114.8110	0.000	1	114.8110	0.000	1	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CSi[4]Ga)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CSi[4]Ga)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	114.1220	0.000	1	114.1220	0.000	1	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	C-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CTiC)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CTiC)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	115.5445	2.658	2	115.5445	7.065	2	113.8393	2.629	50	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	N-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(NB[5]Mg)(CC3)(H)	C(CH3)3(CHN)	H(CCN)	C(NB[5]Mg)(CC3)(H)	C(CH3)3(CHN)	H(CCN)	116.2390	0.000	1	116.2390	0.000	1	114.9583	24.791	3	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	N-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(NC[6]H)(CC3)(H)	C(CH3)3(CHN)	H(CCN)	C(NC[6]H)(CC3)(H)	C(CH3)3(CHN)	H(CCN)	109.4640	0.000	1	109.4640	0.000	1	114.9583	24.791	3	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	N-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(NCoC)(CC3)(H)	C(CHHN)(CHHS)(CH3)(CHN)	H(CCN)	C(NCoC)(CC3)(H)	C(CHHN)(CHHS)(CH3)(CHN)	H(CCN)	119.1720	0.000	1	119.1720	0.000	1	114.9583	24.791	3	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	N-3:C-4:H-1:	N-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Ni)(CCCN)(H)	C(NNiCC)(CH3)2(CHN)	H(CCN)	C(NC[6a]Ni)(CCCN)(H)	C(NNiCC)(CH3)2(CHN)	H(CCN)	119.4670	0.770	3	119.4670	0.592	3	119.3152	0.487	4	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	N-3:C-4:H-1:	N-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Pd)(CCCN)(H)	C(NPdCC)(CH3)2(CHN)	H(CCN)	C(NC[6a]Pd)(CCCN)(H)	C(NPdCC)(CH3)2(CHN)	H(CCN)	118.8600	0.000	1	118.8600	0.000	1	119.3152	0.487	4	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	N-3:C-4:H-1:	N[4]-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Ni)(CN[4]CC)(H)	C(N[4]C[4]2Ni)(CH3)2(CHN)	H(CCN)	C(NC[6a]Ni)(CN[4]CC)(H)	C(N[4]C[4]2Ni)(CH3)2(CHN)	H(CCN)	119.2010	0.000	1	119.2010	0.000	1	119.2010	0.000	1	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	N-3:C-4:H-1:	N[5]-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Ni)(CN[5]CC)(H)	C(N[5]C[5]2Ni)(CH3)2(CHN)	H(CCN)	C(NC[6a]Ni)(CN[5]CC)(H)	C(N[5]C[5]2Ni)(CH3)2(CHN)	H(CCN)	118.9120	0.000	1	118.9120	0.000	1	118.9120	0.000	1	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	N-3:C-4:H-1:	P-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Ir)(CCCP)(H)	C(PC[6a]2Ir)(CH3)2(CHN)	H(CCN)	C(NC[6a]Ir)(CCCP)(H)	C(PC[6a]2Ir)(CH3)2(CHN)	H(CCN)	116.6725	0.655	2	116.6725	0.430	2	117.2715	1.549	4	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	N-3:C-4:H-1:	P-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Pd)(CCCP)(H)	C(PC[6a]2Pd)(CH3)2(CHN)	H(CCN)	C(NC[6a]Pd)(CCCP)(H)	C(PC[6a]2Pd)(CH3)2(CHN)	H(CCN)	119.0500	0.000	1	119.0500	0.000	1	117.2715	1.549	4	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	N-3:C-4:H-1:	P-4:C-4:C-4:C-3:	C-3:	C(NC[6a]Rh)(CCCP)(H)	C(PC[6a]2Rh)(CH3)2(CHN)	H(CCN)	C(NC[6a]Rh)(CCCP)(H)	C(PC[6a]2Rh)(CH3)2(CHN)	H(CCN)	116.6910	0.000	1	116.6910	0.000	1	117.2715	1.549	4	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	P-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(PAlC)(CC3)(H)	C(CH3)3(CHP)	H(CCP)	C(PAlC)(CC3)(H)	C(CH3)3(CHP)	H(CCP)	113.7310	0.000	1	113.7310	0.000	1	113.8410	0.076	3	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	P-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(PC[3x6]Ga)(CC3)(H)	C(CH3)3(CHP)	H(CCP)	C(PC[3x6]Ga)(CC3)(H)	C(CH3)3(CHP)	H(CCP)	114.1550	0.000	1	114.1550	0.000	1	113.8410	0.076	3	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	4:4:4:3:	3:	P-3:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(PGaC)(CC3)(H)	C(CH3)3(CHP)	H(CCP)	C(PGaC)(CC3)(H)	C(CH3)3(CHP)	H(CCP)	113.6370	0.000	1	113.6370	0.000	1	113.8410	0.076	3	114.5882	5.737	66	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	3:4:1:	5:4:3:1:	3:	C-3:C-4:H-1:	P-5:C-4:C-3:H-1:	C-3:	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2PdO)(CPdCH)(CCH)(H)	H(CCC)	C(CC[6a]H)(CCHP)(H)	C(PC[6a]2PdO)(CPdCH)(CCH)(H)	H(CCC)	117.1340	0.000	1	117.1340	0.000	1	117.1340	0.000	1	117.1340	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	2:3:1:1:	3:	C-4:H-1:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(H)2	C(OC[5])(CHH)(H)2	H(CCH)	C(CHHO)(H)2	C(OC[5])(CHH)(H)2	H(CCH)	102.3472	5.149	2	102.3472	26.511	2	102.3472	26.511	2	102.3472	26.511	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	2:4:3:1:	3:	C-4:H-1:H-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(H)2	C(OC[4])(CH3)(CHH)(H)	H(CCH)	C(CCHO)(H)2	C(OC[4])(CH3)(CHH)(H)	H(CCH)	103.5240	1.836	2	103.5240	3.370	2	103.5240	3.370	2	103.5240	3.370	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	2:4:4:3:	3:	C-4:H-1:H-1:	O-2:C-4:C-4:C-3:	C-3:	C(CCCO)(H)2	C(OC[5])(CH3)2(CHH)	H(CCH)	C(CCCO)(H)2	C(OC[5])(CH3)2(CHH)	H(CCH)	104.7417	10.040	2	104.7417	100.800	2	104.7417	100.800	2	104.7417	100.800	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:1:1:1:	3:	C-4:Cl-1:H-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(Cl)(H)	C(CClH)(Cl)(H)2	H(CClC)	C(CClHH)(Cl)(H)	C(CClH)(Cl)(H)2	H(CClC)	108.7540	0.000	1	108.7540	0.000	1	108.7540	0.000	1	111.4291	15.274	335	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:1:1:1:	3:	C-4:H-1:H-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(H)2	C(CHH)(Cl)(H)2	H(CCH)	C(CClHH)(H)2	C(CHH)(Cl)(H)2	H(CCH)	112.0157	0.599	4	112.0157	0.359	4	112.0157	0.359	4	111.4291	15.274	335	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:1:1:1:	3:	C-4:H-1:H-1:	C-3:F-1:H-1:H-1:	C-3:	C(CFHH)(H)2	C(CHH)(F)(H)2	H(CCH)	C(CFHH)(H)2	C(CHH)(F)(H)2	H(CCH)	112.8070	0.035	2	112.8070	0.001	2	112.8070	0.001	2	111.4291	15.274	335	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:1:1:1:	3:	C-4:H-1:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(H)2	C(CHH)(H)3	H(CCH)	C(CH3)(H)2	C(CHH)(H)3	H(CCH)	111.4271	3.958	321	111.4271	15.663	321	111.4271	15.663	321	111.4291	15.274	335	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:1:1:1:	3:	C-4:H-1:H-1:	C-3:H-1:H-1:O-1:	C-3:	C(CHHO)(H)2	C(CHH)(H)2(O)	H(CCH)	C(CHHO)(H)2	C(CHH)(H)2(O)	H(CCH)	110.0428	2.080	6	110.0428	4.327	6	110.0428	4.327	6	111.4291	15.274	335	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:1:1:1:	3:	C-4:H-1:O-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(H)(O)	C(CHO)(H)3	H(CCO)	C(CH3)(H)(O)	C(CHO)(H)3	H(CCO)	117.9720	0.000	1	117.9720	0.000	1	117.9720	0.000	1	111.4291	15.274	335	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:2:1:1:	3:	C-4:Cl-1:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(Cl)(H)	C(CClH)(OC)(H)2	H(CClC)	C(CHHO)(Cl)(H)	C(CClH)(OC)(H)2	H(CClC)	112.2690	0.000	1	112.2690	0.000	1	112.2690	0.000	1	113.5004	26.979	47	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:2:1:1:	3:	C-4:H-1:H-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CHH)(CC)(H)2	H(CCH)	C(CCHH)(H)2	C(CHH)(CC)(H)2	H(CCH)	107.6852	1.196	4	107.6852	1.429	4	107.2517	1.310	6	113.5004	26.979	47	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:2:1:1:	3:	C-4:H-1:H-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CHH)(CN)(H)2	H(CCH)	C(CCHH)(H)2	C(CHH)(CN)(H)2	H(CCH)	106.3845	0.080	2	106.3845	0.006	2	107.2517	1.310	6	113.5004	26.979	47	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:2:1:1:	3:	C-4:H-1:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(H)2	C(CHH)(OC)(H)2	H(CCH)	C(CHHO)(H)2	C(CHH)(OC)(H)2	H(CCH)	114.6771	4.813	30	114.6771	23.161	30	115.2997	23.349	34	113.5004	26.979	47	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:2:1:1:	3:	C-4:H-1:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(H)2	C(CHH)(OH)(H)2	H(CCH)	C(CHHO)(H)2	C(CHH)(OH)(H)2	H(CCH)	119.9555	0.013	2	119.9555	0.000	2	115.2997	23.349	34	113.5004	26.979	47	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:2:1:1:	3:	C-4:H-1:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(H)2	C(CHH)(OP)(H)2	H(CCH)	C(CHHO)(H)2	C(CHH)(OP)(H)2	H(CCH)	119.9840	0.052	2	119.9840	0.003	2	115.2997	23.349	34	113.5004	26.979	47	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:2:1:1:	3:	C-4:H-1:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(H)2	C(CHH)(SC)(H)2	H(CCH)	C(CHHS)(H)2	C(CHH)(SC)(H)2	H(CCH)	108.2145	1.125	4	108.2145	1.265	4	109.7578	6.806	6	113.5004	26.979	47	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:2:1:1:	3:	C-4:H-1:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(H)2	C(CHH)(SZn)(H)2	H(CCH)	C(CHHS)(H)2	C(CHH)(SZn)(H)2	H(CCH)	112.8445	1.286	2	112.8445	1.654	2	109.7578	6.806	6	113.5004	26.979	47	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CCH)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CCH)(CHH)(H)2	H(CCH)	106.2529	14.366	2	106.2529	206.372	2	109.0421	18.391	24	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CFeO)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CFeO)(CHH)(H)2	H(CCH)	105.7870	0.025	2	105.7870	0.001	2	109.0421	18.391	24	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CHH)2(H)2	H(CCH)	C(CCHH)(H)2	C(CHH)2(H)2	H(CCH)	109.6466	3.014	20	109.6466	9.082	20	109.0421	18.391	24	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C-3:C-3:H-1:O-1:	C-3:	C(CCHO)(H)2	C(CCH)(CHH)(H)(O)	H(CCH)	C(CCHO)(H)2	C(CCH)(CHH)(H)(O)	H(CCH)	119.9885	0.016	2	119.9885	0.000	2	119.9885	0.000	2	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(H)2	C(CHH)(NCC)(H)2	H(CCH)	C(CHHN)(H)2	C(CHH)(NCC)(H)2	H(CCH)	106.2545	4.965	4	106.2545	24.652	4	106.2545	24.652	4	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(H)2	C(C[5a]C[5a]S[5a])(CHH)(H)2	H(CCH)	C(CC[5a]HH)(H)2	C(C[5a]C[5a]S[5a])(CHH)(H)2	H(CCH)	109.6420	0.098	2	109.6420	0.010	2	109.6420	0.010	2	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)2	C(C[6]C[6]N[6])(CHH)(H)2	H(CCH)	C(CC[6]HH)(H)2	C(C[6]C[6]N[6])(CHH)(H)2	H(CCH)	118.6940	4.018	2	118.6940	16.143	2	118.6940	16.143	2	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CHH)(H)2	H(CCH)	C(CC[6a]HH)(H)2	C(C[6a]C[6a]2)(CHH)(H)2	H(CCH)	111.6030	0.135	6	111.6030	0.018	6	111.6030	0.018	6	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(H)2	C(NC[6a]C)(CHH)(H)2	H(CCH)	C(CHHN)(H)2	C(NC[6a]C)(CHH)(H)2	H(CCH)	115.7870	4.874	4	115.7870	23.755	4	113.7323	24.385	6	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(H)2	C(NRhC)(CHH)(H)2	H(CCH)	C(CHHN)(H)2	C(NRhC)(CHH)(H)2	H(CCH)	109.6230	0.004	2	109.6230	0.000	2	113.7323	24.385	6	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(H)2	C(N[5]C[5,6a]C[5])(CHH)(H)2	H(CCH)	C(CN[5]HH)(H)2	C(N[5]C[5,6a]C[5])(CHH)(H)2	H(CCH)	109.5965	0.006	2	109.5965	0.000	2	111.2612	4.913	6	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(H)2	C(N[5]C[5]2)(CHH)(H)2	H(CCH)	C(CN[5]HH)(H)2	C(N[5]C[5]2)(CHH)(H)2	H(CCH)	112.0935	2.327	4	112.0935	5.417	4	111.2612	4.913	6	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CHH)(H)2	H(CCH)	C(CN[5a]HH)(H)2	C(N[5a]C[5a,6a]C[5a])(CHH)(H)2	H(CCH)	111.2990	0.206	2	111.2990	0.043	2	111.2990	0.043	2	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(H)2	C(N[6]C[6,6a]2)(CHH)(H)2	H(CCH)	C(CN[6]HH)(H)2	C(N[6]C[6,6a]2)(CHH)(H)2	H(CCH)	111.5315	0.066	2	111.5315	0.004	2	113.1748	12.892	4	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(H)2	C(N[6]C[6]2)(CHH)(H)2	H(CCH)	C(CN[6]HH)(H)2	C(N[6]C[6]2)(CHH)(H)2	H(CCH)	114.8180	5.279	2	114.8180	27.871	2	113.1748	12.892	4	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(H)2	C(ONiH)(CHH)(H)2	H(CCH)	C(CHHO)(H)2	C(ONiH)(CHH)(H)2	H(CCH)	98.3639	16.333	2	98.3639	266.761	2	104.0810	151.212	4	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:H-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(H)2	C(ORu2)(CHH)(H)2	H(CCH)	C(CHHO)(H)2	C(ORu2)(CHH)(H)2	H(CCH)	109.7980	7.493	2	109.7980	56.138	2	104.0810	151.212	4	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:1:1:	3:	C-4:H-1:O-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(H)(O)	C(C[6a]C[6a]2)(CHO)(H)2	H(CCO)	C(CC[6a]HH)(H)(O)	C(C[6a]C[6a]2)(CHO)(H)2	H(CCO)	116.4230	0.000	1	116.4230	0.000	1	116.4230	0.000	1	110.5762	30.546	63	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:2:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-3:C-2:H-1:	C-3:	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CHH)(CH)(H)	H(CCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CHH)(CH)(H)	H(CCH)	106.8100	0.294	2	106.8100	0.087	2	106.8100	0.087	2	106.8100	0.087	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:3:1:	3:	C-4:C-1:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(C)(H)	C(CCH)2(CCO)(H)	H(CCC)	C(CCCH)(C)(H)	C(CCH)2(CCO)(H)	H(CCC)	118.9900	0.000	1	118.9900	0.000	1	118.9900	0.000	1	111.0000	65.856	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:3:1:	3:	C-4:H-1:H-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(H)2	C(CHH)(COO)(NCC)(H)	H(CCH)	C(CCHN)(H)2	C(CHH)(COO)(NCC)(H)	H(CCH)	112.2960	3.435	2	112.2960	11.800	2	112.2960	11.800	2	111.0000	65.856	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:3:1:	3:	C-4:H-1:H-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:	C(CC[6]2H)(H)2	C(C[6]C[6]2)2(CHH)(H)	H(CCH)	C(CC[6]2H)(H)2	C(C[6]C[6]2)2(CHH)(H)	H(CCH)	112.4340	4.217	2	112.4340	17.785	2	112.4340	17.785	2	111.0000	65.856	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:3:1:	3:	C-4:H-1:H-1:	C[6]-3:N-3:C-3:H-1:	C-3:	C(CC[6]HN)(H)2	C(C[6]C[6]N[6])(NCuC)(CHH)(H)	H(CCH)	C(CC[6]HN)(H)2	C(C[6]C[6]N[6])(NCuC)(CHH)(H)	H(CCH)	108.9455	4.361	2	108.9455	19.016	2	108.9455	19.016	2	111.0000	65.856	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-3:C-3:C-1:	C-3:	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CHH)2(C)	H(CCH)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CHH)2(C)	H(CCH)	106.5750	3.074	4	106.5750	9.448	4	106.5750	9.448	4	111.0000	65.856	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CHH)2(H)	H(CCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CHH)2(H)	H(CCH)	119.9830	0.054	2	119.9830	0.003	2	119.9830	0.003	2	111.0000	65.856	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:3:1:	3:	C-4:H-1:H-1:	N-3:C-3:C-3:H-1:	C-3:	C(CCHN)(H)2	C(NTcC)(CCN)(CHH)(H)	H(CCH)	C(CCHN)(H)2	C(NTcC)(CCN)(CHH)(H)	H(CCH)	104.9477	24.720	2	104.9477	611.055	2	104.9477	611.055	2	111.0000	65.856	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:3:1:	3:	C-4:H-1:H-1:	N[6]-3:C-3:C-3:H-1:	C-3:	C(CN[6]CH)(H)2	C(N[6]C[6]2)(CHH)(COO)(H)	H(CCH)	C(CN[6]CH)(H)2	C(N[6]C[6]2)(CHH)(COO)(H)	H(CCH)	109.3580	0.017	2	109.3580	0.000	2	109.3580	0.000	2	111.0000	65.856	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:3:1:	3:	C-4:H-1:O-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[5a]C[6a]H)(H)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	H(CCO)	C(CC[5a]C[6a]H)(H)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	H(CCO)	116.7820	0.000	1	116.7820	0.000	1	116.7820	0.000	1	111.0000	65.856	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:3:2:	3:	C-4:H-1:H-1:	C-3:C-3:C-3:C-2:	C-3:	C(CC3)(H)2	C(CHH)3(CN)	H(CCH)	C(CC3)(H)2	C(CHH)3(CN)	H(CCH)	109.9160	0.755	5	109.9160	0.570	5	109.9160	0.570	5	109.9160	0.570	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:3:4:3:	3:	C-4:H-1:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CH3)(CHH)	H(CCH)	C(CC[6a]2C)(H)2	C(C[6a]C[6a]2)2(CH3)(CHH)	H(CCH)	104.1765	4.707	2	104.1765	22.158	2	104.1765	22.158	2	104.1765	22.158	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6]-3:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(H)2	C(C[6]C[6]2)(CH3)(CHH)(H)	H(CCH)	C(CC[6]CH)(H)2	C(C[6]C[6]2)(CH3)(CHH)(H)	H(CCH)	106.4475	3.604	4	106.4475	12.990	4	106.4475	12.990	4	111.3915	56.081	48	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)(H)	H(CCH)	C(CC[6a]CH)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)(H)	H(CCH)	111.0995	8.270	31	111.0995	68.396	31	111.0995	68.396	31	111.3915	56.081	48	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(H)2	C(NC[5]H)(CH3)(CHH)(H)	H(CCH)	C(CCHN)(H)2	C(NC[5]H)(CH3)(CHH)(H)	H(CCH)	109.1225	2.244	2	109.1225	5.034	2	111.2285	8.086	4	111.3915	56.081	48	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(H)2	C(NP[4]C)(CH3)(CHH)(H)	H(CCH)	C(CCHN)(H)2	C(NP[4]C)(CH3)(CHH)(H)	H(CCH)	113.3345	1.218	2	113.3345	1.484	2	111.2285	8.086	4	111.3915	56.081	48	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(H)2	C(N[5]C[5]2)(CH3)(CHH)(H)	H(CCH)	C(CN[5]CH)(H)2	C(N[5]C[5]2)(CH3)(CHH)(H)	H(CCH)	113.1770	9.928	4	113.1770	98.566	4	113.1770	98.566	4	111.3915	56.081	48	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:H-1:	P-3:C-4:C-3:H-1:	C-3:	C(CCHP)(H)2	C(PC[6]C)(CH3)(CHH)(H)	H(CCH)	C(CCHP)(H)2	C(PC[6]C)(CH3)(CHH)(H)	H(CCH)	114.3140	1.932	2	114.3140	3.732	2	114.3140	3.732	2	111.3915	56.081	48	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:O-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(H)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	H(CCO)	C(CC[5a]CH)(H)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	H(CCO)	116.5310	0.000	1	116.5310	0.000	1	116.5310	0.000	1	111.3915	56.081	48	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(H)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	H(CCO)	C(CC[6a]CH)(H)(O)	C(C[6a]C[6a]2)(CC[6a]CH)(CHO)(H)	H(CCO)	117.0500	0.000	1	117.0500	0.000	1	117.0500	0.000	1	111.3915	56.081	48	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:1:	3:	C-4:H-1:O-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(H)(O)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHO)(H)	H(CCO)	C(CC[6a]C[6]H)(H)(O)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CHO)(H)	H(CCO)	117.0890	0.000	1	117.0890	0.000	1	117.0890	0.000	1	111.3915	56.081	48	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:2:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	H(CCO)	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(OH)	H(CCO)	118.0250	0.000	1	118.0250	0.000	1	118.2310	0.085	2	118.2310	0.085	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:2:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	H(CCO)	C(CC[6a]CO)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(OC)	H(CCO)	118.4370	0.000	1	118.4370	0.000	1	118.2310	0.085	2	118.2310	0.085	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:3:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)2	H(CCH)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)(CHH)2	H(CCH)	109.8392	6.783	4	109.8392	46.008	4	109.8392	46.008	4	113.4938	39.394	8	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:3:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	H(CCO)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CBrC)(CHO)	H(CCO)	112.4840	0.000	1	112.4840	0.000	1	116.2617	10.730	3	113.4938	39.394	8	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:3:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	H(CCO)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCHH)(CHO)(COO)	H(CCO)	118.1505	0.234	2	118.1505	0.055	2	116.2617	10.730	3	113.4938	39.394	8	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:3:3:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-3:N-3:	C-3:	C(CC[6a]CN)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	H(CCO)	C(CC[6a]CN)(H)(O)	C(C[6a]C[6a]2)(CH3)(CHO)(NCN)	H(CCO)	119.8080	0.000	1	119.8080	0.000	1	119.8080	0.000	1	113.4938	39.394	8	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:4:3:	3:	C-4:H-1:H-1:	C[6]-3:C-4:C-4:C-3:	C-3:	C(CC[6]CC)(H)2	C(C[6]C[6]2)(CH3)2(CHH)	H(CCH)	C(CC[6]CC)(H)2	C(C[6]C[6]2)(CH3)2(CHH)	H(CCH)	109.8355	2.934	2	109.8355	8.607	2	109.8355	8.607	2	108.5982	42.987	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:4:3:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)2(CHH)	H(CCH)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]2)(CH3)2(CHH)	H(CCH)	106.5190	6.490	12	106.5190	42.115	12	107.2206	42.340	14	108.5982	42.987	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:4:3:	3:	C-4:H-1:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(H)2	C(C[6a]C[6a]N[6a])(CH3)2(CHH)	H(CCH)	C(CC[6a]CC)(H)2	C(C[6a]C[6a]N[6a])(CH3)2(CHH)	H(CCH)	111.4300	6.768	2	111.4300	45.812	2	107.2206	42.340	14	108.5982	42.987	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	3:4:4:3:	3:	C-4:H-1:O-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	H(CCO)	C(CC[6a]CC)(H)(O)	C(C[6a]C[6a]2)(CCCH)(CH3)(CHO)	H(CCO)	117.0040	0.892	2	117.0040	0.796	2	117.0040	0.796	2	108.5982	42.987	18	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:2:2:3:	3:	C-4:H-1:O-1:	C-4:S-2:S-2:C-3:	C-3:	C(CCSS)(H)(O)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	H(CCO)	C(CCSS)(H)(O)	C(CC[6a]N[5]H)(SC[6a])2(CHO)	H(CCO)	118.0650	0.346	2	118.0650	0.120	2	118.0650	0.120	2	118.0650	0.120	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:2:3:1:	3:	C-4:H-1:O-1:	C-4:O-2:C-3:H-1:	C-3:	C(CCHO)(H)(O)	C(CC[5a]HH)(ON[6])(CHO)(H)	H(CCO)	C(CCHO)(H)(O)	C(CC[5a]HH)(ON[6])(CHO)(H)	H(CCO)	117.7460	0.000	1	117.7460	0.000	1	117.7460	0.000	1	117.7460	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:Cl-1:H-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(Cl)(H)	C(CClHH)(CClH)(Cl)(H)	H(CClC)	C(CClCH)(Cl)(H)	C(CClHH)(CClH)(Cl)(H)	H(CClC)	125.5030	0.000	1	125.5030	0.000	1	125.5030	0.000	1	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CC3)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CC3)(CHH)(H)2	H(CCH)	119.8460	3.679	4	119.8460	13.534	4	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CCHH)(CHH)(H)2	H(CCH)	109.2677	5.257	175	109.2677	27.640	175	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CCHN)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CCHN)(CHH)(H)2	H(CCH)	109.8865	0.318	4	109.8865	0.101	4	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CCHS)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CCHS)(CHH)(H)2	H(CCH)	110.6845	0.309	2	110.6845	0.095	2	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CC[5]HH)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CC[5]HH)(CHH)(H)2	H(CCH)	109.8338	0.419	6	109.8338	0.175	6	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CC[6a]C[6]H)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CC[6a]C[6]H)(CHH)(H)2	H(CCH)	105.8000	7.488	2	105.8000	56.074	2	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CC[6a]HH)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CC[6a]HH)(CHH)(H)2	H(CCH)	109.7450	0.059	2	109.7450	0.004	2	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CH3)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CH3)(CHH)(H)2	H(CCH)	109.0713	4.472	46	109.0713	19.996	46	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CHHN)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CHHN)(CHH)(H)2	H(CCH)	109.2925	3.511	10	109.2925	12.325	10	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CHHO)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CHHO)(CHH)(H)2	H(CCH)	110.9008	2.434	18	110.9008	5.925	18	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CHHP)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CHHP)(CHH)(H)2	H(CCH)	109.6425	0.054	2	109.6425	0.003	2	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CIrCH)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CIrCH)(CHH)(H)2	H(CCH)	108.2905	0.037	2	108.2905	0.001	2	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CN[5]HH)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CN[5]HH)(CHH)(H)2	H(CCH)	110.8410	2.073	4	110.8410	4.299	4	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CN[5a]HH)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CN[5a]HH)(CHH)(H)2	H(CCH)	95.2428	0.021	2	95.2428	0.000	2	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)2	C(CN[6]HH)(CHH)(H)2	H(CCH)	C(CCHH)(H)2	C(CN[6]HH)(CHH)(H)2	H(CCH)	108.8255	0.035	2	108.8255	0.001	2	109.4165	24.860	281	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)2	C(C[6]C[6]2H)(CHH)(H)2	H(CCH)	C(CC[6]HH)(H)2	C(C[6]C[6]2H)(CHH)(H)2	H(CCH)	110.1208	1.606	4	110.1208	2.579	4	109.7848	1.818	6	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CHH)(H)2	H(CCH)	C(CC[6]HH)(H)2	C(C[6]C[6]N[6]H)(CHH)(H)2	H(CCH)	109.1130	0.020	2	109.1130	0.000	2	109.7848	1.818	6	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(H)2	C(NC3)(CHH)(H)2	H(CCH)	C(CHHN)(H)2	C(NC3)(CHH)(H)2	H(CCH)	109.9222	2.694	20	109.9222	7.256	20	109.9209	7.594	34	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(H)2	C(NCCH)(CHH)(H)2	H(CCH)	C(CHHN)(H)2	C(NCCH)(CHH)(H)2	H(CCH)	110.4840	0.495	2	110.4840	0.245	2	109.9209	7.594	34	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(H)2	C(NFeCC)(CHH)(H)2	H(CCH)	C(CHHN)(H)2	C(NFeCC)(CHH)(H)2	H(CCH)	109.4055	0.032	2	109.4055	0.001	2	109.9209	7.594	34	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(H)2	C(NH3)(CHH)(H)2	H(CCH)	C(CHHN)(H)2	C(NH3)(CHH)(H)2	H(CCH)	113.7338	1.684	4	113.7338	2.837	4	109.9209	7.594	34	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(H)2	C(NMgCC)(CHH)(H)2	H(CCH)	C(CHHN)(H)2	C(NMgCC)(CHH)(H)2	H(CCH)	107.9175	0.573	4	107.9175	0.329	4	109.9209	7.594	34	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(H)2	C(NRuCC)(CHH)(H)2	H(CCH)	C(CHHN)(H)2	C(NRuCC)(CHH)(H)2	H(CCH)	106.2420	0.734	2	106.2420	0.539	2	109.9209	7.594	34	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(H)2	C(PC[6a]FeC)(CHH)(H)2	H(CCH)	C(CHHP)(H)2	C(PC[6a]FeC)(CHH)(H)2	H(CCH)	111.3685	0.067	2	111.3685	0.005	2	111.8029	3.497	8	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(H)2	C(PPtCC)(CHH)(H)2	H(CCH)	C(CHHP)(H)2	C(PPtCC)(CHH)(H)2	H(CCH)	109.4030	0.362	2	109.4030	0.131	2	111.8029	3.497	8	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(H)2	C(PReCC)(CHH)(H)2	H(CCH)	C(CHHP)(H)2	C(PReCC)(CHH)(H)2	H(CCH)	112.2215	0.285	2	112.2215	0.081	2	111.8029	3.497	8	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(H)2	C(PReCH)(CHH)(H)2	H(CCH)	C(CHHP)(H)2	C(PReCH)(CHH)(H)2	H(CCH)	114.2185	0.588	2	114.2185	0.345	2	111.8029	3.497	8	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CCCH)(CHO)(H)2	H(CCO)	C(CCHH)(H)(O)	C(CCCH)(CHO)(H)2	H(CCO)	116.3570	0.000	1	116.3570	0.000	1	117.2243	0.697	14	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CCHH)(CHO)(H)2	H(CCO)	C(CCHH)(H)(O)	C(CCHH)(CHO)(H)2	H(CCO)	118.2690	0.000	1	118.2690	0.000	1	117.2243	0.697	14	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CCHN)(CHO)(H)2	H(CCO)	C(CCHH)(H)(O)	C(CCHN)(CHO)(H)2	H(CCO)	117.4975	0.079	4	117.4975	0.006	4	117.2243	0.697	14	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CC[5a]C[6a]H)(CHO)(H)2	H(CCO)	C(CCHH)(H)(O)	C(CC[5a]C[6a]H)(CHO)(H)2	H(CCO)	117.6880	0.000	1	117.6880	0.000	1	117.2243	0.697	14	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CC[6a]CH)(CHO)(H)2	H(CCO)	C(CCHH)(H)(O)	C(CC[6a]CH)(CHO)(H)2	H(CCO)	116.8725	1.355	4	116.8725	1.835	4	117.2243	0.697	14	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CC[6a]C[5]H)(CHO)(H)2	H(CCO)	C(CCHH)(H)(O)	C(CC[6a]C[5]H)(CHO)(H)2	H(CCO)	117.4230	0.000	1	117.4230	0.000	1	117.2243	0.697	14	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CC[6a]HP)(CHO)(H)2	H(CCO)	C(CCHH)(H)(O)	C(CC[6a]HP)(CHO)(H)2	H(CCO)	117.4630	0.000	1	117.4630	0.000	1	117.2243	0.697	14	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(H)(O)	C(CSi2H)(CHO)(H)2	H(CCO)	C(CCHH)(H)(O)	C(CSi2H)(CHO)(H)2	H(CCO)	116.4600	0.000	1	116.4600	0.000	1	117.2243	0.697	14	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(H)(O)	C(C[3]C[3]2C)(CHO)(H)2	H(CCO)	C(CC[3]HH)(H)(O)	C(C[3]C[3]2C)(CHO)(H)2	H(CCO)	116.3340	0.000	1	116.3340	0.000	1	116.3340	0.000	1	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(H)(O)	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	H(CCO)	C(CC[5,5]HH)(H)(O)	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	H(CCO)	116.6340	0.000	1	116.6340	0.000	1	116.6340	0.000	1	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(H)(O)	C(C[5]C[5]N[5]C)(CHO)(H)2	H(CCO)	C(CC[5]HH)(H)(O)	C(C[5]C[5]N[5]C)(CHO)(H)2	H(CCO)	116.7510	0.000	1	116.7510	0.000	1	116.7510	0.000	1	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[5,6]C[6]H)(CHO)(H)2	H(CCO)	C(CC[6]HH)(H)(O)	C(C[6]C[5,6]C[6]H)(CHO)(H)2	H(CCO)	117.3075	0.333	2	117.3075	0.111	2	117.2720	0.125	8	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[5a,6]C[6]H)(CHO)(H)2	H(CCO)	C(CC[6]HH)(H)(O)	C(C[6]C[5a,6]C[6]H)(CHO)(H)2	H(CCO)	116.5590	0.000	1	116.5590	0.000	1	117.2720	0.125	8	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[6,6]C[6]H)(CHO)(H)2	H(CCO)	C(CC[6]HH)(H)(O)	C(C[6]C[6,6]C[6]H)(CHO)(H)2	H(CCO)	117.3780	0.290	2	117.3780	0.084	2	117.2720	0.125	8	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[6,6a]C[5,6]H)(CHO)(H)2	H(CCO)	C(CC[6]HH)(H)(O)	C(C[6]C[6,6a]C[5,6]H)(CHO)(H)2	H(CCO)	117.5980	0.000	1	117.5980	0.000	1	117.2720	0.125	8	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[6,6a]C[6]H)(CHO)(H)2	H(CCO)	C(CC[6]HH)(H)(O)	C(C[6]C[6,6a]C[6]H)(CHO)(H)2	H(CCO)	117.1920	0.000	1	117.1920	0.000	1	117.2720	0.125	8	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(H)(O)	C(C[6]C[6]2H)(CHO)(H)2	H(CCO)	C(CC[6]HH)(H)(O)	C(C[6]C[6]2H)(CHO)(H)2	H(CCO)	117.4560	0.000	1	117.4560	0.000	1	117.2720	0.125	8	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(H)(O)	C(NFeCC)(CHO)(H)2	H(CCO)	C(CHHN)(H)(O)	C(NFeCC)(CHO)(H)2	H(CCO)	121.3480	0.000	1	121.3480	0.000	1	121.3480	0.000	1	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:1:1:	3:	C-4:H-1:O-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(H)(O)	C(PC[6a]2Ni)(CHO)(H)2	H(CCO)	C(CHHP)(H)(O)	C(PC[6a]2Ni)(CHO)(H)2	H(CCO)	119.1080	0.000	1	119.1080	0.000	1	119.1080	0.000	1	110.1722	25.567	357	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:2:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(H)2	C(CCHH)(CHH)(NC)(H)	H(CCH)	C(CCHN)(H)2	C(CCHH)(CHH)(NC)(H)	H(CCH)	112.7245	3.666	2	112.7245	13.442	2	108.6240	37.660	4	110.0716	41.967	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:2:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(H)2	C(CH3)(CHH)(NC)(H)	H(CCH)	C(CCHN)(H)2	C(CH3)(CHH)(NC)(H)	H(CCH)	104.5235	5.682	2	104.5235	32.281	2	108.6240	37.660	4	110.0716	41.967	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:2:1:	3:	C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(H)2	C(CH3)(CHH)(OH)(H)	H(CCH)	C(CCHO)(H)2	C(CH3)(CHH)(OH)(H)	H(CCH)	106.5595	1.845	4	106.5595	3.403	4	111.0367	50.150	6	110.0716	41.967	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:2:1:	3:	C-4:H-1:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(H)2	C(CH3)(CHH)(OP)(H)	H(CCH)	C(CCHO)(H)2	C(CH3)(CHH)(OP)(H)	H(CCH)	119.9910	0.006	2	119.9910	0.000	2	111.0367	50.150	6	110.0716	41.967	10	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(H)2	C(CCCH)(CCH)(CHH)(H)	H(CCH)	C(CCCH)(H)2	C(CCCH)(CCH)(CHH)(H)	H(CCH)	108.3115	2.262	2	108.3115	5.117	2	108.3115	5.117	2	108.1747	38.519	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(H)2	C(CCHH)(CHH)(NCH)(H)	H(CCH)	C(CCHN)(H)2	C(CCHH)(CHH)(NCH)(H)	H(CCH)	108.3640	3.459	2	108.3640	11.966	2	105.5121	55.230	10	108.1747	38.519	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(H)2	C(CC[6a]HH)(CHH)(NCH)(H)	H(CCH)	C(CCHN)(H)2	C(CC[6a]HH)(CHH)(NCH)(H)	H(CCH)	109.2220	0.025	2	109.2220	0.001	2	105.5121	55.230	10	108.1747	38.519	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(H)2	C(CH3)(CHH)(NCH)(H)	H(CCH)	C(CCHN)(H)2	C(CH3)(CHH)(NCH)(H)	H(CCH)	103.5360	0.485	2	103.5360	0.235	2	105.5121	55.230	10	108.1747	38.519	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(H)2	C(CH3)(CHH)(NCP)(H)	H(CCH)	C(CCHN)(H)2	C(CH3)(CHH)(NCP)(H)	H(CCH)	103.2193	11.722	4	103.2193	137.412	4	105.5121	55.230	10	108.1747	38.519	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(H)2	C(CHHO)(NNiC)(CHH)(H)	H(CCH)	C(CCHN)(H)2	C(CHHO)(NNiC)(CHH)(H)	H(CCH)	107.2425	0.022	2	107.2425	0.000	2	107.2425	0.000	2	108.1747	38.519	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)(H)	H(CCH)	C(CC[6]CH)(H)2	C(C[6]C[6]2H)(CHH)(COO)(H)	H(CCH)	110.0720	3.738	2	110.0720	13.971	2	110.0720	13.971	2	108.1747	38.519	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:H-1:	Si-4:C-3:C-3:C-1:	C-3:	C(CSiCC)(H)2	C(SiCCN)(CHH)2(C)	H(CCH)	C(CSiCC)(H)2	C(SiCCN)(CHH)2(C)	H(CCH)	111.7980	2.785	4	111.7980	7.758	4	111.7980	7.758	4	108.1747	38.519	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:1:	3:	C-4:H-1:O-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(H)(O)	C(CCHH)(CHO)(NCH)(H)	H(CCO)	C(CCHN)(H)(O)	C(CCHH)(CHO)(NCH)(H)	H(CCO)	118.1030	0.000	1	118.1030	0.000	1	118.1030	0.000	1	108.1747	38.519	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:2:	3:	C-4:H-1:H-1:	C-4:C-3:C-3:C-2:	C-3:	C(CC3)(H)2	C(CH3)(CCH)(CHH)(CN)	H(CCH)	C(CC3)(H)2	C(CH3)(CCH)(CHH)(CN)	H(CCH)	112.8605	3.109	2	112.8605	9.667	2	112.8605	9.667	2	112.1788	6.198	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:2:	3:	C-4:H-1:H-1:	C[4]-4:C-3:C-3:C-2:	C-3:	C(CC[4]CC)(H)2	C(C[4]C[4,6]C[4]H)(CHH)2(CH)	H(CCH)	C(CC[4]CC)(H)2	C(C[4]C[4,6]C[4]H)(CHH)2(CH)	H(CCH)	111.8380	2.577	4	111.8380	6.643	4	111.8380	6.643	4	112.1788	6.198	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:3:	3:	C-4:H-1:H-1:	C-4:C-3:C-3:N-3:	C-3:	C(CCCN)(H)2	C(CC[6]HH)(CHH)2(NCH)	H(CCH)	C(CCCN)(H)2	C(CC[6]HH)(CHH)2(NCH)	H(CCH)	109.6597	0.465	3	109.6597	0.217	3	109.6597	0.217	3	112.6216	23.620	7	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:3:3:3:	3:	C-4:H-1:H-1:	C-4:C-3:C-3:P-3:	C-3:	C(CCCP)(H)2	C(CH3)(CHH)2(PCC)	H(CCH)	C(CCCP)(H)2	C(CH3)(CHH)2(PCC)	H(CCH)	114.8430	5.634	4	114.8430	31.743	4	114.8430	31.743	4	112.6216	23.620	7	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:C-1:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(C)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(C)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	H(CCC)	115.4260	0.000	2	115.4260	0.000	2	115.4260	0.000	2	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)2	C(CAlHH)(CH3)(CHH)(H)	H(CCH)	C(CCCH)(H)2	C(CAlHH)(CH3)(CHH)(H)	H(CCH)	108.3220	4.459	2	108.3220	19.883	2	106.8777	129.753	4	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)2	C(CC[6]HH)(CCHH)(CHH)(H)	H(CCH)	C(CCCH)(H)2	C(CC[6]HH)(CCHH)(CHH)(H)	H(CCH)	105.4334	19.001	2	105.4334	361.031	2	106.8777	129.753	4	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C[5,6]-4:C-4:C-3:H-1:	C-3:	C(CC[5,6]CH)(H)2	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	H(CCH)	C(CC[5,6]CH)(H)2	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	H(CCH)	109.2618	13.899	2	109.2618	193.189	2	109.2618	193.189	2	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)(H)	H(CCH)	C(CC[6]CH)(H)2	C(C[6]C[6]2H)(CH3)(CHH)(H)	H(CCH)	113.5510	0.139	2	113.5510	0.019	2	113.5510	0.019	2	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(H)2	C(NCuHH)(CH3)(CHH)(H)	H(CCH)	C(CCHN)(H)2	C(NCuHH)(CH3)(CHH)(H)	H(CCH)	112.1470	0.103	2	112.1470	0.011	2	112.1470	0.011	2	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(H)2	C(PC[6]2Au)(CCHH)(CHH)(H)	H(CCH)	C(CCHP)(H)2	C(PC[6]2Au)(CCHH)(CHH)(H)	H(CCH)	110.9535	0.006	2	110.9535	0.000	2	114.0145	22.982	14	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(H)2	C(PC[6]TiC)(CH3)(CHH)(H)	H(CCH)	C(CCHP)(H)2	C(PC[6]TiC)(CH3)(CHH)(H)	H(CCH)	108.2090	3.063	2	108.2090	9.383	2	114.0145	22.982	14	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(H)2	C(PC[6a]CoC)(CH3)(CHH)(H)	H(CCH)	C(CCHP)(H)2	C(PC[6a]CoC)(CH3)(CHH)(H)	H(CCH)	119.9800	0.064	2	119.9800	0.004	2	114.0145	22.982	14	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(H)2	C(PC[6a]PdC)(CH3)(CHH)(H)	H(CCH)	C(CCHP)(H)2	C(PC[6a]PdC)(CH3)(CHH)(H)	H(CCH)	120.0225	0.011	2	120.0225	0.000	2	114.0145	22.982	14	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(H)2	C(PIrCC)(CH3)(CHH)(H)	H(CCH)	C(CCHP)(H)2	C(PIrCC)(CH3)(CHH)(H)	H(CCH)	110.4660	3.306	2	110.4660	10.932	2	114.0145	22.982	14	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(H)2	C(PNiCC)(CH3)(CHH)(H)	H(CCH)	C(CCHP)(H)2	C(PNiCC)(CH3)(CHH)(H)	H(CCH)	112.0670	1.751	2	112.0670	3.065	2	114.0145	22.982	14	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	P-4:C-4:C-3:H-1:	C-3:	C(CCHP)(H)2	C(PRhCC)(CH3)(CHH)(H)	H(CCH)	C(CCHP)(H)2	C(PRhCC)(CH3)(CHH)(H)	H(CCH)	116.4035	1.298	2	116.4035	1.684	2	114.0145	22.982	14	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:H-1:	Si-4:C-4:C-3:H-1:	C-3:	C(CSiCH)(H)2	C(SiC3)(CH3)(CHH)(H)	H(CCH)	C(CSiCH)(H)2	C(SiC3)(CH3)(CHH)(H)	H(CCH)	120.0030	0.013	2	120.0030	0.000	2	120.0030	0.000	2	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CB[5]HH)(CCCH)(CHO)(H)	H(CCO)	C(CCCH)(H)(O)	C(CB[5]HH)(CCCH)(CHO)(H)	H(CCO)	116.7930	0.000	1	116.7930	0.000	1	116.4566	0.530	7	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CCHH)(CH3)(CHO)(H)	H(CCO)	C(CCCH)(H)(O)	C(CCHH)(CH3)(CHO)(H)	H(CCO)	115.1650	0.000	1	115.1650	0.000	1	116.4566	0.530	7	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	H(CCO)	C(CCCH)(H)(O)	C(CC[5a]HH)(CC[6a]CH)(CHO)(H)	H(CCO)	116.7590	0.000	1	116.7590	0.000	1	116.4566	0.530	7	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CC[6a]CH)(CCHH)(CHO)(H)	H(CCO)	C(CCCH)(H)(O)	C(CC[6a]CH)(CCHH)(CHO)(H)	H(CCO)	117.5330	0.000	1	117.5330	0.000	1	116.4566	0.530	7	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(H)	H(CCO)	C(CCCH)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(H)	H(CCO)	116.4260	0.119	2	116.4260	0.014	2	116.4566	0.530	7	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(H)(O)	C(CC[6a]HN)(CCCH)(CHO)(H)	H(CCO)	C(CCCH)(H)(O)	C(CC[6a]HN)(CCCH)(CHO)(H)	H(CCO)	116.0940	0.000	1	116.0940	0.000	1	116.4566	0.530	7	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:1:	3:	C-4:H-1:O-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(H)(O)	C(C[6]S[6]2Si)(CH3)(CHO)(H)	H(CCO)	C(CC[6]CH)(H)(O)	C(C[6]S[6]2Si)(CH3)(CHO)(H)	H(CCO)	117.6900	0.100	2	117.6900	0.010	2	117.6900	0.010	2	113.9207	35.692	37	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:2:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:N-2:	C-3:	C(CCCN)(H)2	C(CH3)2(CHH)(NC)	H(CCH)	C(CCCN)(H)2	C(CH3)2(CHH)(NC)	H(CCH)	108.8285	4.801	2	108.8285	23.045	2	108.8285	23.045	2	109.3451	35.703	15	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:2:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(H)2	C(CH3)2(CHH)(OC)	H(CCH)	C(CCCO)(H)2	C(CH3)2(CHH)(OC)	H(CCH)	109.8714	7.250	8	109.8714	52.565	8	109.8714	52.565	8	109.3451	35.703	15	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:2:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:S-2:	C-3:	C(CCCS)(H)2	C(CHHN)(CH3)(CHH)(SS)	H(CCH)	C(CCCS)(H)2	C(CHHN)(CH3)(CHH)(SS)	H(CCH)	108.5605	0.627	2	108.5605	0.393	2	108.5605	0.393	2	109.3451	35.703	15	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:2:	3:	C-4:H-1:H-1:	C[5]-4:C-4:C-3:S-2:	C-3:	C(CC[5]CS)(H)2	C(C[5]N[5]S[5]H)(CH3)(CHH)(SRe)	H(CCH)	C(CC[5]CS)(H)2	C(C[5]N[5]S[5]H)(CH3)(CHH)(SRe)	H(CCH)	104.8450	3.053	2	104.8450	9.323	2	104.8450	9.323	2	109.3451	35.703	15	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:2:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:C-2:	C-3:	C(CC3)(H)(O)	C(CH3)2(CHO)(CC)	H(CCO)	C(CC3)(H)(O)	C(CH3)2(CHO)(CC)	H(CCO)	116.7370	0.000	1	116.7370	0.000	1	116.7370	0.000	1	109.3451	35.703	15	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(H)2	C(CH3)2(CCC)(CHH)	H(CCH)	C(CC3)(H)2	C(CH3)2(CCC)(CHH)	H(CCH)	105.0030	2.373	2	105.0030	5.631	2	104.2543	68.984	10	106.6740	44.611	23	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(H)2	C(CH3)2(CHH)(COO)	H(CCH)	C(CC3)(H)2	C(CH3)2(CHH)(COO)	H(CCH)	104.0671	9.364	8	104.0671	87.689	8	104.2543	68.984	10	106.6740	44.611	23	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(H)2	C(CH3)2(CHH)(NNO)	H(CCH)	C(CCCN)(H)2	C(CH3)2(CHH)(NNO)	H(CCH)	106.4270	1.372	2	106.4270	1.882	2	106.6645	4.205	4	106.6740	44.611	23	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(H)2	C(CH3)2(CHH)(NPS)	H(CCH)	C(CCCN)(H)2	C(CH3)2(CHH)(NPS)	H(CCH)	106.9020	3.241	2	106.9020	10.507	2	106.6645	4.205	4	106.6740	44.611	23	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	C[4]-4:C-4:C-3:C-3:	C-3:	C(CC[4]CC)(H)2	C(C[4]C[4,6]C[4]H)(CH3)(CHH)2	H(CCH)	C(CC[4]CC)(H)2	C(C[4]C[4,6]C[4]H)(CH3)(CHH)2	H(CCH)	108.9938	5.797	4	108.9938	33.606	4	108.9938	33.606	4	106.6740	44.611	23	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:H-1:	P-4:C-4:C-3:C-3:	C-3:	C(CCCP)(H)2	C(PClBC)(CH3)(CHH)2	H(CCH)	C(CCCP)(H)2	C(PClBC)(CH3)(CHH)2	H(CCH)	107.5670	3.382	4	107.5670	11.439	4	107.5670	11.439	4	106.6740	44.611	23	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:3:3:	3:	C-4:H-1:O-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(NCN)	H(CCO)	C(CCCN)(H)(O)	C(CC[6a]CH)(CH3)(CHO)(NCN)	H(CCO)	118.0570	0.000	1	118.0570	0.000	1	118.0570	0.000	1	106.6740	44.611	23	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	N-4:C-4:C-4:C-3:	C-3:	C(CCCN)(H)2	C(NCuCH)(CCHH)(CH3)(CHH)	H(CCH)	C(CCCN)(H)2	C(NCuCH)(CCHH)(CH3)(CHH)	H(CCH)	107.5920	3.606	2	107.5920	13.005	2	107.5920	13.005	2	111.8540	25.216	22	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	P-4:C-4:C-4:C-3:	C-3:	C(CCCP)(H)2	C(PPdCC)(CH3)2(CHH)	H(CCH)	C(CCCP)(H)2	C(PPdCC)(CH3)2(CHH)	H(CCH)	108.7125	3.905	2	108.7125	15.252	2	108.7125	15.252	2	111.8540	25.216	22	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	S-4:C-4:C-4:C-3:	C-3:	C(CCCS)(H)2	C(SN[5]OO)(CH3)2(CHH)	H(CCH)	C(CCCS)(H)2	C(SN[5]OO)(CH3)2(CHH)	H(CCH)	109.2825	7.578	2	109.2825	57.427	2	109.2825	57.427	2	111.8540	25.216	22	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	Si-4:C-4:C-4:C-3:	C-3:	C(CSiCC)(H)2	C(SiCCN)(CH3)2(CHH)	H(CCH)	C(CSiCC)(H)2	C(SiCCN)(CH3)2(CHH)	H(CCH)	106.2765	1.841	2	106.2765	3.388	2	109.0639	11.241	8	111.8540	25.216	22	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	Si-4:C-4:C-4:C-3:	C-3:	C(CSiCC)(H)2	C(SiCCO)(CH3)2(CHH)	H(CCH)	C(CSiCC)(H)2	C(SiCCO)(CH3)2(CHH)	H(CCH)	109.9042	2.157	4	109.9042	4.654	4	109.0639	11.241	8	111.8540	25.216	22	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:H-1:	Si-4:C-4:C-4:C-3:	C-3:	C(CSiCC)(H)2	C(SiC[6a]2O)(CH3)2(CHH)	H(CCH)	C(CSiCC)(H)2	C(SiC[6a]2O)(CH3)2(CHH)	H(CCH)	110.1705	6.366	2	110.1705	40.527	2	109.0639	11.241	8	111.8540	25.216	22	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(H)(O)	C(CCHH)(CH3)2(CHO)	H(CCO)	C(CC3)(H)(O)	C(CCHH)(CH3)2(CHO)	H(CCO)	117.7185	0.118	2	117.7185	0.014	2	117.1961	1.673	7	111.8540	25.216	22	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:O-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(H)(O)	C(CC[5]HO)(CH3)2(CHO)	H(CCO)	C(CC3)(H)(O)	C(CC[5]HO)(CH3)2(CHO)	H(CCO)	116.9872	1.521	5	116.9872	2.315	5	117.1961	1.673	7	111.8540	25.216	22	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	4:4:4:3:	3:	C-4:H-1:O-1:	C[5]-4:C-4:C-4:C-3:	C-3:	C(CC[5]CC)(H)(O)	C(C[5]C[5]2H)(CH3)2(CHO)	H(CCO)	C(CC[5]CC)(H)(O)	C(C[5]C[5]2H)(CH3)2(CHO)	H(CCO)	116.7300	0.000	1	116.7300	0.000	1	116.7300	0.000	1	111.8540	25.216	22	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	5:3:3:1:	3:	C-4:H-1:H-1:	P-5:C-3:C-3:H-1:	C-3:	C(CCHP)(H)2	C(PPdCNS)(CHH)2(H)	H(CCH)	C(CCHP)(H)2	C(PPdCNS)(CHH)2(H)	H(CCH)	110.7032	1.910	4	110.7032	3.650	4	110.7032	3.650	4	110.7032	3.650	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:1:1:	5:4:3:1:	3:	C-4:H-1:H-1:	P-5:C-4:C-3:H-1:	C-3:	C(CCHP)(H)2	C(PPdCNS)(CH3)(CHH)(H)	H(CCH)	C(CCHP)(H)2	C(PPdCNS)(CH3)(CHH)(H)	H(CCH)	115.1787	7.290	4	115.1787	53.142	4	115.1787	53.142	4	115.1787	53.142	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	2:3:1:1:	3:	C-4:C-2:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CC)(H)	C(OC[6])(CCH)(H)2	H(CCC)	C(CHHO)(CC)(H)	C(OC[6])(CCH)(H)2	H(CCC)	118.5900	0.000	1	118.5900	0.000	1	118.5900	0.000	1	118.5900	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:1:1:1:	3:	C-4:C-2:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CC)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CC)(H)	C(CCH)(H)3	H(CCC)	117.9270	0.586	3	117.9270	0.344	3	117.9270	0.344	3	122.2527	19.757	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:1:1:1:	3:	C-4:N-2:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(NN)(H)	C(CHN)(F)3	H(CCN)	C(CF3)(NN)(H)	C(CHN)(F)3	H(CCN)	120.1797	1.103	3	120.1797	1.216	3	120.1797	1.216	3	122.2527	19.757	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:1:1:1:	3:	C-4:N-2:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NH)(H)	C(CHN)(H)3	H(CCN)	C(CH3)(NH)(H)	C(CHN)(H)3	H(CCN)	114.8780	0.000	1	114.8780	0.000	1	119.1418	10.284	5	122.2527	19.757	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:1:1:1:	3:	C-4:N-2:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NN)(H)	C(CHN)(H)3	H(CCN)	C(CH3)(NN)(H)	C(CHN)(H)3	H(CCN)	119.7200	0.860	2	119.7200	0.739	2	119.1418	10.284	5	122.2527	19.757	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:1:1:1:	3:	C-4:N-2:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NP)(H)	C(CHN)(H)3	H(CCN)	C(CH3)(NP)(H)	C(CHN)(H)3	H(CCN)	123.5870	0.000	1	123.5870	0.000	1	119.1418	10.284	5	122.2527	19.757	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:1:1:1:	3:	C-4:N-2:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NW)(H)	C(CHN)(H)3	H(CCN)	C(CH3)(NW)(H)	C(CHN)(H)3	H(CCN)	117.8040	0.000	1	117.8040	0.000	1	119.1418	10.284	5	122.2527	19.757	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:1:1:1:	3:	C-4:O-2:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(OP)(H)	C(CHO)(F)3	H(CCO)	C(CF3)(OP)(H)	C(CHO)(F)3	H(CCO)	126.8120	0.000	1	126.8120	0.000	1	126.8120	0.000	1	122.2527	19.757	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:1:1:1:	3:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OC)(H)	C(CHO)(H)3	H(CCO)	C(CH3)(OC)(H)	C(CHO)(H)3	H(CCO)	123.6770	3.966	23	123.6770	15.727	23	123.2938	20.585	29	122.2527	19.757	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:1:1:1:	3:	C-4:O-2:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(OH)(H)	C(CHO)(H)3	H(CCO)	C(CH3)(OH)(H)	C(CHO)(H)3	H(CCO)	121.8248	6.543	6	121.8248	42.815	6	123.2938	20.585	29	122.2527	19.757	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:2:1:1:	3:	C-4:O-2:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(OC)(H)	C(CHO)(OC)(H)2	H(CCO)	C(CHHO)(OC)(H)	C(CHO)(OC)(H)2	H(CCO)	123.2234	4.574	11	123.2234	20.917	11	123.2234	20.917	11	120.3057	73.780	13	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:2:1:1:	3:	C-4:S-2:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(SC)(H)	C(CHS)(SC)(H)2	H(CCS)	C(CHHS)(SC)(H)	C(CHS)(SC)(H)2	H(CCS)	104.2588	8.218	2	104.2588	67.540	2	104.2588	67.540	2	120.3057	73.780	13	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:1:1:	3:	C-4:N-2:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NN)(H)	C(CHN)(CNO)(H)2	H(CCN)	C(CCHH)(NN)(H)	C(CHN)(CNO)(H)2	H(CCN)	120.3130	0.000	1	120.3130	0.000	1	120.3130	0.000	1	118.2616	33.433	14	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:1:1:	3:	C-4:N-2:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NN)(H)	C(CHN)(NCH)(H)2	H(CCN)	C(CHHN)(NN)(H)	C(CHN)(NCH)(H)2	H(CCN)	120.0740	0.330	3	120.0740	0.109	3	120.0740	0.109	3	118.2616	33.433	14	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:1:1:	3:	C-4:N-2:H-1:	C[6,6]-3:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(NS)(H)	C(C[6,6]C[3x6]C[6,6])(CHN)(H)2	H(CCN)	C(CC[6,6]HH)(NS)(H)	C(C[6,6]C[3x6]C[6,6])(CHN)(H)2	H(CCN)	118.8160	0.000	1	118.8160	0.000	1	118.8160	0.000	1	118.2616	33.433	14	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:1:1:	3:	C-4:N-2:H-1:	C[6a]-3:C-3:F-1:F-1:	C-3:	C(CC[6a]FF)(NN)(H)	C(C[6a]C[6a]2)(CHN)(F)2	H(CCN)	C(CC[6a]FF)(NN)(H)	C(C[6a]C[6a]2)(CHN)(F)2	H(CCN)	120.7010	0.000	1	120.7010	0.000	1	120.7010	0.000	1	118.2616	33.433	14	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:1:1:	3:	C-4:N-2:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NC[6a])(H)	C(C[6a]C[6a]2)(CHN)(H)2	H(CCN)	C(CC[6a]HH)(NC[6a])(H)	C(C[6a]C[6a]2)(CHN)(H)2	H(CCN)	117.6060	0.000	1	117.6060	0.000	1	117.9790	2.131	3	118.2616	33.433	14	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:1:1:	3:	C-4:N-2:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NN)(H)	C(C[6a]C[6a]2)(CHN)(H)2	H(CCN)	C(CC[6a]HH)(NN)(H)	C(C[6a]C[6a]2)(CHN)(H)2	H(CCN)	118.1655	2.013	2	118.1655	4.053	2	117.9790	2.131	3	118.2616	33.433	14	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:1:1:	3:	C-4:N-2:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(NN)(H)	C(N[6a]C[6a,6a]2)(CHN)(H)2	H(CCN)	C(CN[6a]HH)(NN)(H)	C(N[6a]C[6a,6a]2)(CHN)(H)2	H(CCN)	120.5750	0.000	1	120.5750	0.000	1	120.5750	0.000	1	118.2616	33.433	14	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:1:1:	3:	C-4:O-2:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(OC)(H)	C(N[5]C[5]2)(CHO)(H)2	H(CCO)	C(CN[5]HH)(OC)(H)	C(N[5]C[5]2)(CHO)(H)2	H(CCO)	125.2180	0.000	1	125.2180	0.000	1	125.2180	0.000	1	118.2616	33.433	14	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:1:1:	3:	C-4:S-2:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(SC)(H)	C(CHS)(NCC)(H)2	H(CCS)	C(CHHN)(SC)(H)	C(CHS)(NCC)(H)2	H(CCS)	121.5100	0.000	1	121.5100	0.000	1	121.5100	0.000	1	118.2616	33.433	14	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:1:1:	3:	C-4:S-2:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(SRh)(H)	C(NRhH)(CHS)(H)2	H(CCS)	C(CHHN)(SRh)(H)	C(NRhH)(CHS)(H)2	H(CCS)	107.1850	9.996	2	107.1850	99.913	2	107.1850	99.913	2	118.2616	33.433	14	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:2:1:	3:	C-4:C-2:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CC)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	H(CCC)	C(CC[6a]HO)(CC)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	H(CCC)	115.7390	0.000	1	115.7390	0.000	1	115.7390	0.000	1	115.7390	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:1:	3:	C-4:C-2:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(CC)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(CCC)	C(CC[6a]HN)(CC)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(CCC)	118.1705	0.617	2	118.1705	0.381	2	117.2015	1.400	4	119.8915	18.613	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:1:	3:	C-4:C-2:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(CC)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(CCC)	C(CC[6a]HN)(CC)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(CCC)	116.2325	0.251	2	116.2325	0.063	2	117.2015	1.400	4	119.8915	18.613	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:1:	3:	C-4:O-2:H-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(OH)(H)	C(CHO)(COO)(NCH)(H)	H(CCO)	C(CCHN)(OH)(H)	C(CHO)(COO)(NCH)(H)	H(CCO)	124.2640	0.000	1	124.2640	0.000	1	124.2640	0.000	1	119.8915	18.613	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:1:	3:	C-4:O-2:H-1:	C[6a]-3:N[4]-3:C-3:H-1:	C-3:	C(CC[6a]N[4]H)(OC)(H)	C(C[6a]C[6a]2)(N[4]C[4]2)(CHO)(H)	H(CCO)	C(CC[6a]N[4]H)(OC)(H)	C(C[6a]C[6a]2)(N[4]C[4]2)(CHO)(H)	H(CCO)	126.2790	0.000	1	126.2790	0.000	1	126.2790	0.000	1	119.8915	18.613	6	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:2:	3:	C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(CRe)(H)	C(C[6a]C[6a]2)2(CCH)(OH)	H(CCC)	C(CC[6a]2O)(CRe)(H)	C(C[6a]C[6a]2)2(CCH)(OH)	H(CCC)	114.6470	0.000	1	114.6470	0.000	1	116.3345	5.695	2	116.4273	2.874	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:2:	3:	C-4:C-2:H-1:	C[6a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]2O)(CRu)(H)	C(C[6a]C[6a]2)2(CCH)(OH)	H(CCC)	C(CC[6a]2O)(CRu)(H)	C(C[6a]C[6a]2)2(CCH)(OH)	H(CCC)	118.0220	0.000	1	118.0220	0.000	1	116.3345	5.695	2	116.4273	2.874	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:2:	3:	C-4:N-2:H-1:	C[5a]-3:C[6a]-3:C-3:O-2:	C-3:	C(CC[5a]C[6a]O)(NC[6a])(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	H(CCN)	C(CC[5a]C[6a]O)(NC[6a])(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	H(CCN)	116.6130	0.000	1	116.6130	0.000	1	116.6130	0.000	1	116.4273	2.874	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:3:	3:	C-4:N-2:H-1:	C-3:N-3:N-3:N-3:	C-3:	C(CN3)(NC)(H)	C(CHN)(NOO)3	H(CCN)	C(CN3)(NC)(H)	C(CHN)(NOO)3	H(CCN)	121.2750	0.000	1	121.2750	0.000	1	121.2750	0.000	1	118.6514	2.486	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:3:	3:	C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-3:C-3:	C-3:	C(CC[6a]2C)(NC)(H)	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	H(CCN)	C(CC[6a]2C)(NC)(H)	C(C[6a]C[6a]2)2(CC[6]N)(CHN)	H(CCN)	118.0890	0.000	1	118.0890	0.000	1	117.9955	0.447	4	118.6514	2.486	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:3:	3:	C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-3:C-3:	C-3:	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)(CNO)	H(CCN)	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)(CNO)	H(CCN)	117.3040	0.000	1	117.3040	0.000	1	117.9955	0.447	4	118.6514	2.486	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:3:3:3:	3:	C-4:N-2:H-1:	C[6a]-3:C[6a]-3:C-3:C-3:	C-3:	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)2	H(CCN)	C(CC[6a]2C)(NC[6a])(H)	C(C[6a]C[6a]2)2(CHN)2	H(CCN)	118.2945	0.821	2	118.2945	0.674	2	117.9955	0.447	4	118.6514	2.486	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:4:3:1:	3:	C-4:C-2:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	H(CCC)	117.9950	0.000	1	117.9950	0.000	1	117.9950	0.000	1	117.4770	0.537	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:4:3:1:	3:	C-4:C-2:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(CC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	H(CCC)	C(CC[6a]C[6]H)(CC)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	H(CCC)	116.9590	0.000	1	116.9590	0.000	1	116.9590	0.000	1	117.4770	0.537	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:4:3:2:	3:	C-4:O-2:H-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	H(CCO)	C(CC[6a]CO)(OH)(H)	C(C[6a]C[6a]2)(CN[6a]HH)(CHO)(OH)	H(CCO)	122.9580	0.000	1	122.9580	0.000	1	122.9580	0.000	1	122.9580	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:4:3:3:	3:	C-4:N-2:H-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(NC[6a])(H)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	H(CCN)	C(CC[6a]CC)(NC[6a])(H)	C(C[6a]C[6a]2)(CCHH)(CHN)(COO)	H(CCN)	118.4500	0.000	1	118.4500	0.000	1	119.1795	1.064	2	119.1795	1.064	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:4:3:3:	3:	C-4:N-2:H-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	H(CCN)	C(CC[6a]CC)(NN)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	H(CCN)	119.9090	0.000	1	119.9090	0.000	1	119.1795	1.064	2	119.1795	1.064	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	3:4:4:3:	3:	C-4:N-2:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(NN[5])(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	H(CCN)	C(CC[6a]CC)(NN[5])(H)	C(C[6a]C[6a]2)(CC[6a]2H)(CH3)(CHN)	H(CCN)	119.5560	0.000	1	119.5560	0.000	1	119.5560	0.000	1	119.5560	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	115.0800	4.125	2	115.0800	17.018	2	116.1543	7.220	4	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:C-2:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CC)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CC)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	117.2285	0.158	2	117.2285	0.025	2	116.1543	7.220	4	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:C-2:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CH)(H)	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CH)(H)	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	H(CCC)	117.3500	0.000	1	117.3500	0.000	1	117.3500	0.000	1	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:C-2:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	H(CCC)	116.9400	0.000	1	116.9400	0.000	1	116.9400	0.000	1	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	H(CCN)	C(CCHH)(NN)(H)	C(CCHH)(CHN)(H)2	H(CCN)	119.2807	0.844	15	119.2807	0.712	15	119.1828	1.003	18	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NN)(H)	C(CCHO)(CHN)(H)2	H(CCN)	C(CCHH)(NN)(H)	C(CCHO)(CHN)(H)2	H(CCN)	120.1300	0.000	1	120.1300	0.000	1	119.1828	1.003	18	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NN)(H)	C(CH3)(CHN)(H)2	H(CCN)	C(CCHH)(NN)(H)	C(CH3)(CHN)(H)2	H(CCN)	119.2260	0.000	1	119.2260	0.000	1	119.1828	1.003	18	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NO)(H)	C(CCHH)(CHN)(H)2	H(CCN)	C(CCHH)(NO)(H)	C(CCHH)(CHN)(H)2	H(CCN)	116.7250	0.000	1	116.7250	0.000	1	119.1828	1.003	18	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NN)(H)	C(C[5]C[5,5,6]C[5]H)(CHN)(H)2	H(CCN)	C(CC[5]HH)(NN)(H)	C(C[5]C[5,5,6]C[5]H)(CHN)(H)2	H(CCN)	120.1000	0.000	1	120.1000	0.000	1	120.1600	0.284	4	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2C)(CHN)(H)2	H(CCN)	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2C)(CHN)(H)2	H(CCN)	120.8260	0.000	1	120.8260	0.000	1	120.1600	0.284	4	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2H)(CHN)(H)2	H(CCN)	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2H)(CHN)(H)2	H(CCN)	119.8570	0.470	2	119.8570	0.220	2	120.1600	0.284	4	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NN)(H)	C(C[6]C[5,6]C[6]H)(CHN)(H)2	H(CCN)	C(CC[6]HH)(NN)(H)	C(C[6]C[5,6]C[6]H)(CHN)(H)2	H(CCN)	119.7010	0.000	1	119.7010	0.000	1	119.7543	1.300	7	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NN)(H)	C(C[6]C[6,6a]C[6]H)(CHN)(H)2	H(CCN)	C(CC[6]HH)(NN)(H)	C(C[6]C[6,6a]C[6]H)(CHN)(H)2	H(CCN)	118.3030	0.666	2	118.3030	0.444	2	119.7543	1.300	7	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NN)(H)	C(C[6]C[6]2C)(CHN)(H)2	H(CCN)	C(CC[6]HH)(NN)(H)	C(C[6]C[6]2C)(CHN)(H)2	H(CCN)	120.1715	0.248	2	120.1715	0.062	2	119.7543	1.300	7	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:N-2:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(NN)(H)	C(C[6]N[5,6]C[6]H)(CHN)(H)2	H(CCN)	C(CC[6]HH)(NN)(H)	C(C[6]N[5,6]C[6]H)(CHN)(H)2	H(CCN)	120.8150	0.692	2	120.8150	0.478	2	119.7543	1.300	7	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OB)(H)	C(CH3)(CHO)(H)2	H(CCO)	C(CCHH)(OB)(H)	C(CH3)(CHO)(H)2	H(CCO)	119.0870	0.000	1	119.0870	0.000	1	117.6440	4.164	2	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:O-2:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(OH)(H)	C(CH3)(CHO)(H)2	H(CCO)	C(CCHH)(OH)(H)	C(CH3)(CHO)(H)2	H(CCO)	116.2010	0.000	1	116.2010	0.000	1	117.6440	4.164	2	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:O-2:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(OH)(H)	C(C[5]C[5,6a]C[5]C)(CHO)(H)2	H(CCO)	C(CC[5]HH)(OH)(H)	C(C[5]C[5,6a]C[5]C)(CHO)(H)2	H(CCO)	124.5900	0.000	1	124.5900	0.000	1	124.5900	0.000	1	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:O-2:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(OC)(H)	C(NCCH)(CHO)(H)2	H(CCO)	C(CHHN)(OC)(H)	C(NCCH)(CHO)(H)2	H(CCO)	125.7575	0.347	2	125.7575	0.121	2	125.7575	0.121	2	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:1:1:	3:	C-4:S-2:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(SRh)(H)	C(NRhHH)(CHS)(H)2	H(CCS)	C(CHHN)(SRh)(H)	C(NRhHH)(CHS)(H)2	H(CCS)	111.4620	0.000	1	111.4620	0.000	1	111.4620	0.000	1	119.1701	7.071	41	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:2:1:	3:	C-4:C-2:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CC)(H)	C(CC[5]HH)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CC)(H)	C(CC[5]HH)(CCH)(OC)(H)	H(CCC)	118.9220	0.000	1	118.9220	0.000	1	118.9220	0.000	1	112.1987	56.818	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:2:1:	3:	C-4:N-2:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(NN)(H)	C(CCHO)(CHN)(OH)(H)	H(CCN)	C(CCHO)(NN)(H)	C(CCHO)(CHN)(OH)(H)	H(CCN)	113.6240	0.000	1	113.6240	0.000	1	113.6240	0.000	1	112.1987	56.818	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:2:1:	3:	C-4:O-2:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(OH)(H)	C(CCHH)(CHO)(OH)(H)	H(CCO)	C(CCHO)(OH)(H)	C(CCHH)(CHO)(OH)(H)	H(CCO)	104.0500	0.000	1	104.0500	0.000	1	104.0500	0.000	1	112.1987	56.818	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:3:1:	3:	C-4:N-2:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(NO)(H)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	H(CCN)	C(CCCH)(NO)(H)	C(CC[6a]HH)(CN[5]O)(CHN)(H)	H(CCN)	115.8990	0.000	1	115.8990	0.000	1	115.8990	0.000	1	118.0877	3.627	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:3:3:1:	3:	C-4:N-2:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NS)(H)	C(CC3)(CHN)(NHS)(H)	H(CCN)	C(CCHN)(NS)(H)	C(CC3)(CHN)(NHS)(H)	H(CCN)	119.1820	0.262	2	119.1820	0.068	2	119.1820	0.068	2	118.0877	3.627	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:3:1:	3:	C-4:C-2:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CC)(H)	C(CCHH)(CHHO)(CCH)(H)	H(CCC)	C(CCCH)(CC)(H)	C(CCHH)(CHHO)(CCH)(H)	H(CCC)	118.7750	0.000	1	118.7750	0.000	1	118.4255	0.244	2	118.6571	2.689	7	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:3:1:	3:	C-4:C-2:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CC)(H)	C(CC[6]HO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CC)(H)	C(CC[6]HO)(CH3)(CCH)(H)	H(CCC)	118.0760	0.000	1	118.0760	0.000	1	118.4255	0.244	2	118.6571	2.689	7	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:3:1:	3:	C-4:N-2:H-1:	B[5,5]-4:C[6]-4:C-3:H-1:	C-3:	C(CB[5,5]C[6]H)(NO)(H)	C(B[5,5]N[5,5]O[5]2)(C[6]C[6]2H)(CHN)(H)	H(CCN)	C(CB[5,5]C[6]H)(NO)(H)	C(B[5,5]N[5,5]O[5]2)(C[6]C[6]2H)(CHN)(H)	H(CCN)	119.3510	0.000	1	119.3510	0.000	1	119.3510	0.000	1	118.6571	2.689	7	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:3:1:	3:	C-4:N-2:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NN)(H)	C(CH3)2(CHN)(H)	H(CCN)	C(CCCH)(NN)(H)	C(CH3)2(CHN)(H)	H(CCN)	119.5120	1.230	2	119.5120	1.514	2	119.5120	1.514	2	118.6571	2.689	7	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:3:1:	3:	C-4:N-2:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(NO)(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	H(CCN)	C(CC[6]CH)(NO)(H)	C(C[6]C[6,6]C[6]H)(CCCH)(CHN)(H)	H(CCN)	117.6870	3.231	2	117.6870	10.442	2	117.6870	10.442	2	118.6571	2.689	7	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:3:2:	3:	C-4:N-2:H-1:	C-4:C-4:C-3:S-2:	C-3:	C(CCCS)(NC)(H)	C(CH3)2(CHN)(SS)	H(CCN)	C(CCCS)(NC)(H)	C(CH3)2(CHN)(SS)	H(CCN)	117.8305	0.101	2	117.8305	0.010	2	117.8305	0.010	2	119.0877	4.747	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:3:2:	3:	C-4:O-2:H-1:	C-4:Si-4:C-3:O-2:	C-3:	C(CSiCO)(OH)(H)	C(CCHH)(SiC3)(CHO)(OH)	H(CCO)	C(CSiCO)(OH)(H)	C(CCHH)(SiC3)(CHO)(OH)	H(CCO)	121.6020	0.000	1	121.6020	0.000	1	121.6020	0.000	1	119.0877	4.747	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:4:3:	3:	C-4:C-2:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CC)(H)	C(CH3)3(CCH)	H(CCC)	C(CC3)(CC)(H)	C(CH3)3(CCH)	H(CCC)	116.5934	0.782	7	116.5934	0.612	7	116.5010	0.593	8	117.2995	1.789	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:4:3:	3:	C-4:C-2:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(COs)(H)	C(CH3)3(CCH)	H(CCC)	C(CC3)(COs)(H)	C(CH3)3(CCH)	H(CCC)	115.8540	0.000	1	115.8540	0.000	1	116.5010	0.593	8	117.2995	1.789	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:4:3:	3:	C-4:N-2:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NO)(H)	C(CCHH)2(CHHN)(CHN)	H(CCN)	C(CC3)(NO)(H)	C(CCHH)2(CHHN)(CHN)	H(CCN)	118.7950	0.000	1	118.7950	0.000	1	118.8965	0.077	4	117.2995	1.789	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:2:1:	4:4:4:3:	3:	C-4:N-2:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(NO)(H)	C(CHHN)(CH3)2(CHN)	H(CCN)	C(CC3)(NO)(H)	C(CHHN)(CH3)2(CHN)	H(CCN)	118.9303	0.328	3	118.9303	0.108	3	118.8965	0.077	4	117.2995	1.789	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	N-2:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NC[5])(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NC[5])(CCH)(H)2	H(CCC)	117.0790	0.000	1	117.0790	0.000	1	117.0790	0.000	1	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCC)(H)	C(OC[5])(CCH)(H)2	H(CCC)	C(CHHO)(CCC)(H)	C(OC[5])(CCH)(H)2	H(CCC)	117.7673	1.665	3	117.7673	2.772	3	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCC)(H)	C(OC[5a])(CCH)(H)2	H(CCC)	C(CHHO)(CCC)(H)	C(OC[5a])(CCH)(H)2	H(CCC)	116.6600	2.867	2	116.6600	8.217	2	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCC)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	C(CHHO)(CCC)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	116.7717	1.348	15	116.7717	1.817	15	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCH)(H)	C(OC[5])(CCH)(H)2	H(CCC)	C(CHHO)(CCH)(H)	C(OC[5])(CCH)(H)2	H(CCC)	118.7002	4.612	5	118.7002	21.274	5	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCH)(H)	C(OC[6])(CCH)(H)2	H(CCC)	C(CHHO)(CCH)(H)	C(OC[6])(CCH)(H)2	H(CCC)	117.5156	0.565	5	117.5156	0.319	5	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCH)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	C(CHHO)(CCH)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	116.9513	1.120	33	116.9513	1.254	33	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCH)(H)	C(OP[6])(CCH)(H)2	H(CCC)	C(CHHO)(CCH)(H)	C(OP[6])(CCH)(H)2	H(CCC)	116.2993	0.283	10	116.2993	0.080	10	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CCl2)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	C(CHHO)(CCl2)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	117.2185	0.743	4	117.2185	0.553	4	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CHH)(H)	C(OB[6,6])(CCH)(H)2	H(CCC)	C(CHHO)(CHH)(H)	C(OB[6,6])(CCH)(H)2	H(CCC)	118.0190	0.000	1	118.0190	0.000	1	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CHH)(H)	C(OC[6])(CCH)(H)2	H(CCC)	C(CHHO)(CHH)(H)	C(OC[6])(CCH)(H)2	H(CCC)	116.6633	1.165	4	116.6633	1.357	4	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CHHO)(CHH)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	C(CHHO)(CHH)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	117.0040	1.697	58	117.0040	2.878	58	117.0103	2.600	140	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(CCH)(H)	C(SC[5a])(CCH)(H)2	H(CCC)	C(CHHS)(CCH)(H)	C(SC[5a])(CCH)(H)2	H(CCC)	117.5415	0.284	2	117.5415	0.080	2	117.2884	0.725	10	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(CCH)(H)	C(SC[6])(CCH)(H)2	H(CCC)	C(CHHS)(CCH)(H)	C(SC[6])(CCH)(H)2	H(CCC)	117.7420	0.000	1	117.7420	0.000	1	117.2884	0.725	10	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(CCH)(H)	C(SC[6a])(CCH)(H)2	H(CCC)	C(CHHS)(CCH)(H)	C(SC[6a])(CCH)(H)2	H(CCC)	118.1830	0.000	1	118.1830	0.000	1	117.2884	0.725	10	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(SC[5])(CCH)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(SC[5])(CCH)(H)2	H(CCC)	118.0630	0.000	1	118.0630	0.000	1	117.2884	0.725	10	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(SC[5a])(CCH)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(SC[5a])(CCH)(H)2	H(CCC)	117.5580	1.006	2	117.5580	1.011	2	117.2884	0.725	10	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(SC[6])(CCH)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(SC[6])(CCH)(H)2	H(CCC)	115.9770	0.000	1	115.9770	0.000	1	117.2884	0.725	10	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:3:1:1:	3:	C-4:C-3:H-1:	S-2:C-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(SC[6a])(CCH)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(SC[6a])(CCH)(H)2	H(CCC)	116.3600	0.328	2	116.3600	0.108	2	117.2884	0.725	10	117.0292	2.458	151	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:4:3:1:	3:	C-4:C-3:H-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(CCH)(H)	C(OC[6])(CCHH)(CCH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(OC[6])(CCHH)(CCH)(H)	H(CCC)	115.0810	0.000	1	115.0810	0.000	1	115.7000	6.258	3	116.2225	5.264	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:4:3:1:	3:	C-4:C-3:H-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(CCH)(H)	C(OC[6])(CCHO)(CCH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(OC[6])(CCHO)(CCH)(H)	H(CCC)	113.5660	0.000	1	113.5660	0.000	1	115.7000	6.258	3	116.2225	5.264	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:4:3:1:	3:	C-4:C-3:H-1:	O-2:C-4:C-3:H-1:	C-3:	C(CCHO)(CHH)(H)	C(OC[6a])(CHHN)(CCH)(H)	H(CCC)	C(CCHO)(CHH)(H)	C(OC[6a])(CHHN)(CCH)(H)	H(CCC)	118.4530	0.000	1	118.4530	0.000	1	115.7000	6.258	3	116.2225	5.264	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:4:3:1:	3:	C-4:C-3:H-1:	S-2:C-4:C-3:H-1:	C-3:	C(CCHS)(CHH)(H)	C(SN[5])(CCHN)(CCH)(H)	H(CCC)	C(CCHS)(CHH)(H)	C(SN[5])(CCHN)(CCH)(H)	H(CCC)	117.7900	0.000	1	117.7900	0.000	1	117.7900	0.000	1	116.2225	5.264	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:4:4:3:	3:	C-4:C-3:H-1:	O-2:C-4:C-4:C-3:	C-3:	C(CCCO)(CCH)(H)	C(OC[5])(CH3)2(CCH)	H(CCC)	C(CCCO)(CCH)(H)	C(OC[5])(CH3)2(CCH)	H(CCC)	116.2980	0.000	1	116.2980	0.000	1	116.0193	1.273	3	116.0193	1.273	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:4:4:3:	3:	C-4:C-3:H-1:	O-2:C-4:C-4:C-3:	C-3:	C(CCCO)(CHH)(H)	C(OC[6])(CCHO)(CH3)(CCH)	H(CCC)	C(CCCO)(CHH)(H)	C(OC[6])(CCHO)(CH3)(CCH)	H(CCC)	116.9820	0.000	1	116.9820	0.000	1	116.0193	1.273	3	116.0193	1.273	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	2:4:4:3:	3:	C-4:C-3:H-1:	O-2:C-4:C-4:C-3:	C-3:	C(CCCO)(CHO)(H)	C(OC[6a])(CH3)2(CCH)	H(CCC)	C(CCCO)(CHO)(H)	C(OC[6a])(CH3)2(CCH)	H(CCC)	114.7780	0.000	1	114.7780	0.000	1	116.0193	1.273	3	116.0193	1.273	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:Br-1:H-1:H-1:	C-3:	C(CBrHH)(CBrC)(H)	C(CCH)(Br)(H)2	H(CCC)	C(CBrHH)(CBrC)(H)	C(CCH)(Br)(H)2	H(CCC)	117.1460	0.000	1	117.1460	0.000	1	118.2183	0.961	3	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:Br-1:H-1:H-1:	C-3:	C(CBrHH)(CCH)(H)	C(CCH)(Br)(H)2	H(CCC)	C(CBrHH)(CCH)(H)	C(CCH)(Br)(H)2	H(CCC)	118.7545	0.445	2	118.7545	0.198	2	118.2183	0.961	3	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:Cl-1:Cl-1:Cl-1:	C-3:	C(CCl3)(CCH)(H)	C(CCH)(Cl)3	H(CCC)	C(CCl3)(CCH)(H)	C(CCH)(Cl)3	H(CCC)	115.8750	0.000	1	115.8750	0.000	1	115.8750	0.000	1	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:Cl-1:H-1:H-1:	C-3:	C(CClHH)(CCH)(H)	C(CCH)(Cl)(H)2	H(CCC)	C(CClHH)(CCH)(H)	C(CCH)(Cl)(H)2	H(CCC)	109.3083	4.987	4	109.3083	24.871	4	109.3083	24.871	4	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(CCC)(H)	C(CCH)(F)3	H(CCC)	C(CF3)(CCC)(H)	C(CCH)(F)3	H(CCC)	113.9945	4.136	2	113.9945	17.105	2	115.4427	7.542	7	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(CCH)(H)	C(CCH)(F)3	H(CCC)	C(CF3)(CCH)(H)	C(CCH)(F)3	H(CCC)	116.0220	2.360	5	116.0220	5.569	5	115.4427	7.542	7	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:F-1:H-1:H-1:	C-3:	C(CFHH)(CCH)(H)	C(CCH)(F)(H)2	H(CCC)	C(CFHH)(CCH)(H)	C(CCH)(F)(H)2	H(CCC)	116.9470	0.000	1	116.9470	0.000	1	116.9470	0.000	1	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCC)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CCC)(H)	C(CCH)(H)3	H(CCC)	116.2720	1.695	56	116.2720	2.872	56	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCF)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CCF)(H)	C(CCH)(H)3	H(CCC)	117.1935	0.261	2	117.1935	0.068	2	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCH)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CCH)(H)	C(CCH)(H)3	H(CCC)	117.2389	2.577	128	117.2389	6.642	128	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCN)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CCN)(H)	C(CCH)(H)3	H(CCC)	117.3610	0.000	1	117.3610	0.000	1	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCO)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CCO)(H)	C(CCH)(H)3	H(CCC)	118.2485	0.026	2	118.2485	0.001	2	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CCS)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CCS)(H)	C(CCH)(H)3	H(CCC)	115.6660	0.000	1	115.6660	0.000	1	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CHH)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CHH)(H)	C(CCH)(H)3	H(CCC)	109.4840	0.000	1	109.4840	0.000	1	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CHO)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CHO)(H)	C(CCH)(H)3	H(CCC)	117.0350	0.117	2	117.0350	0.014	2	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CHP)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CHP)(H)	C(CCH)(H)3	H(CCC)	115.6008	1.110	8	115.6008	1.232	8	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CHS)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CHS)(H)	C(CCH)(H)3	H(CCC)	117.7085	0.001	2	117.7085	0.000	2	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(CNO)(H)	C(CCH)(H)3	H(CCC)	C(CH3)(CNO)(H)	C(CCH)(H)3	H(CCC)	113.1977	8.103	4	113.1977	65.658	4	116.8034	6.661	207	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:C-3:H-1:	C-3:H-1:H-1:I-1:	C-3:	C(CHHI)(CCI)(H)	C(CCH)(H)2(I)	H(CCC)	C(CHHI)(CCI)(H)	C(CCH)(H)2(I)	H(CCC)	105.7790	0.000	1	105.7790	0.000	1	105.7790	0.000	1	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:N-3:H-1:	C-3:F-1:F-1:F-1:	C-3:	C(CF3)(NCO)(H)	C(CHN)(F)3	H(CCN)	C(CF3)(NCO)(H)	C(CHN)(F)3	H(CCN)	119.2810	0.000	1	119.2810	0.000	1	119.2810	0.000	1	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:N-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NCC)(H)	C(CHN)(H)3	H(CCN)	C(CH3)(NCC)(H)	C(CHN)(H)3	H(CCN)	121.9390	0.000	1	121.9390	0.000	1	116.7687	29.962	3	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:N-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NCH)(H)	C(CHN)(H)3	H(CCN)	C(CH3)(NCH)(H)	C(CHN)(H)3	H(CCN)	111.0350	0.000	1	111.0350	0.000	1	116.7687	29.962	3	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:1:1:1:	3:	C-4:N-3:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NCO)(H)	C(CHN)(H)3	H(CCN)	C(CH3)(NCO)(H)	C(CHN)(H)3	H(CCN)	117.3320	0.000	1	117.3320	0.000	1	116.7687	29.962	3	116.6073	8.447	228	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCH)(CH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCH)(CH)(H)2	H(CCC)	92.2703	0.000	1	92.2703	0.000	1	109.8424	239.019	3	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:C-2:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCH)(CN)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCH)(CN)(H)2	H(CCC)	118.6285	3.856	2	118.6285	14.868	2	109.8424	239.019	3	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:N-2:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(CCH)(NC)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(CCH)(NC)(H)2	H(CCC)	118.3720	0.000	1	118.3720	0.000	1	118.0587	1.669	3	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:N-2:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(CCH)(NC)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(CCH)(NC)(H)2	H(CCC)	116.6390	0.000	1	116.6390	0.000	1	118.0587	1.669	3	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:N-2:H-1:H-1:	C-3:	C(CHHN)(CHN)(H)	C(CCH)(NN)(H)2	H(CCC)	C(CHHN)(CHN)(H)	C(CCH)(NN)(H)2	H(CCC)	119.1650	0.000	1	119.1650	0.000	1	118.0587	1.669	3	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CCC)(H)	C(CCH)(OC)(H)2	H(CCC)	C(CHHO)(CCC)(H)	C(CCH)(OC)(H)2	H(CCC)	116.2810	0.000	1	116.2810	0.000	1	116.7430	6.988	105	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CHHO)(CCC)(H)	C(CCH)(OH)(H)2	H(CCC)	116.1185	1.649	6	116.1185	2.719	6	116.7430	6.988	105	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	H(CCC)	C(CHHO)(CCH)(H)	C(CCH)(OC)(H)2	H(CCC)	117.7500	2.018	43	117.7500	4.072	43	116.7430	6.988	105	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CCH)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CHHO)(CCH)(H)	C(CCH)(OH)(H)2	H(CCC)	116.3013	1.333	3	116.3013	1.776	3	116.7430	6.988	105	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CCI)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CHHO)(CCI)(H)	C(CCH)(OH)(H)2	H(CCC)	116.1430	0.000	1	116.1430	0.000	1	116.7430	6.988	105	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CHH)(H)	C(CCH)(OC)(H)2	H(CCC)	C(CHHO)(CHH)(H)	C(CCH)(OC)(H)2	H(CCC)	115.8111	3.142	46	115.8111	9.875	46	116.7430	6.988	105	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CHH)(H)	C(CCH)(OFe)(H)2	H(CCC)	C(CHHO)(CHH)(H)	C(CCH)(OFe)(H)2	H(CCC)	118.3320	0.000	1	118.3320	0.000	1	116.7430	6.988	105	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CHH)(H)	C(CCH)(OP)(H)2	H(CCC)	C(CHHO)(CHH)(H)	C(CCH)(OP)(H)2	H(CCC)	117.7710	0.378	4	117.7710	0.143	4	116.7430	6.988	105	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(CCH)(H)	C(CCH)(SC)(H)2	H(CCC)	C(CHHS)(CCH)(H)	C(CCH)(SC)(H)2	H(CCC)	117.2810	0.887	3	117.2810	0.787	3	116.5032	2.986	10	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(CCH)(SC)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(CCH)(SC)(H)2	H(CCC)	116.4008	2.419	4	116.4008	5.849	4	116.5032	2.986	10	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(CCH)(SS)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(CCH)(SS)(H)2	H(CCC)	115.4095	1.852	2	115.4095	3.430	2	116.5032	2.986	10	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:C-3:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(CCH)(SW)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(CCH)(SW)(H)2	H(CCC)	116.7670	0.000	1	116.7670	0.000	1	116.5032	2.986	10	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:N-3:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(NCC)(H)	C(CHN)(OH)(H)2	H(CCN)	C(CHHO)(NCC)(H)	C(CHN)(OH)(H)2	H(CCN)	111.8980	0.000	1	111.8980	0.000	1	111.8980	0.000	1	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:1:1:	3:	C-4:N-3:H-1:	C-3:S-2:H-1:H-1:	C-3:	C(CHHS)(NReH)(H)	C(CHN)(SRe)(H)2	H(CCN)	C(CHHS)(NReH)(H)	C(CHN)(SRe)(H)2	H(CCN)	111.1180	0.000	1	111.1180	0.000	1	111.1180	0.000	1	116.5022	11.735	123	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-2:C-3:H-1:	C-3:	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NN[6])(CCH)(H)	H(CCC)	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NN[6])(CCH)(H)	H(CCC)	119.3110	0.000	1	119.3110	0.000	1	119.3110	0.000	1	117.3937	3.326	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:O-2:C-3:H-1:	C-3:	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(OC[6a])(CCH)(H)	H(CCC)	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(OC[6a])(CCH)(H)	H(CCC)	117.1890	0.000	1	117.1890	0.000	1	116.4350	1.137	2	117.3937	3.326	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:2:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:O-2:C-3:H-1:	C-3:	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(OC[5])(CCH)(H)	H(CCC)	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(OC[5])(CCH)(H)	H(CCC)	115.6810	0.000	1	115.6810	0.000	1	116.4350	1.137	2	117.3937	3.326	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CCH)(CCO)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CCH)(CCO)(H)2	H(CCC)	113.6880	0.000	1	113.6880	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CCH)(COO)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CCH)(COO)(H)2	H(CCC)	116.0490	0.349	2	116.0490	0.122	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CCH)2(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CCH)2(H)2	H(CCC)	115.1360	0.607	2	115.1360	0.368	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CPdN)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CPdN)(CCH)(H)2	H(CCC)	116.8200	0.000	1	116.8200	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCC)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCC)(CCH)(H)2	H(CCC)	117.1870	3.632	2	117.1870	13.189	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCH)(CCO)(H)2	H(CCC)	116.7696	0.501	7	116.7696	0.251	7	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCH)(CHH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCH)(CHH)(H)2	H(CCC)	92.8728	0.000	1	92.8728	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCH)(CNO)(H)2	H(CCC)	116.4513	1.620	9	116.4513	2.624	9	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCH)(COO)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCH)(COO)(H)2	H(CCC)	116.2962	2.136	10	116.2962	4.561	10	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCH)2(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCH)2(H)2	H(CCC)	117.4915	1.298	2	117.4915	1.684	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[5]C)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[5]C)(CCH)(H)2	H(CCC)	119.4520	0.000	1	119.4520	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6a]C[5])(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6a]C[5])(CCH)(H)2	H(CCC)	111.7905	5.404	2	111.7905	29.208	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6a]O)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6a]O)(CCH)(H)2	H(CCC)	117.7170	0.419	2	117.7170	0.175	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCC)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCC)(CCH)(H)2	H(CCC)	115.8270	0.844	2	115.8270	0.713	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCH)(CCN)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCH)(CCN)(H)2	H(CCC)	116.3330	0.000	1	116.3330	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCH)(CHN)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCH)(CHN)(H)2	H(CCC)	106.3140	0.000	1	106.3140	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCH)(CNO)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCH)(CNO)(H)2	H(CCC)	117.3195	1.143	2	117.3195	1.307	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCH)(COO)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCH)(COO)(H)2	H(CCC)	115.1626	2.423	5	115.1626	5.869	5	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[5a]C[5])(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[5a]C[5])(CCH)(H)2	H(CCC)	116.7930	0.000	1	116.7930	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6]H)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6]H)(CCH)(H)2	H(CCC)	108.8530	0.000	1	108.8530	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]C)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]C)(CCH)(H)2	H(CCC)	115.6413	1.991	7	115.6413	3.965	7	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]C[5])(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]C[5])(CCH)(H)2	H(CCC)	116.4670	0.031	2	116.4670	0.001	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]N)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]N)(CCH)(H)2	H(CCC)	116.0605	0.653	2	116.0605	0.426	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CClC)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CClC)(CCH)(H)2	H(CCC)	116.9045	0.185	2	116.9045	0.034	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CPdN)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CPdN)(CCH)(H)2	H(CCC)	118.0260	0.000	1	118.0260	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CPdO)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CPdO)(CCH)(H)2	H(CCC)	117.3730	0.000	1	117.3730	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHN)(H)	C(CCH)(CCO)(H)2	H(CCC)	C(CCHH)(CHN)(H)	C(CCH)(CCO)(H)2	H(CCC)	117.4300	0.000	1	117.4300	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CHN)(H)	C(CCH)(CNN)(H)2	H(CCC)	C(CCHH)(CHN)(H)	C(CCH)(CNN)(H)2	H(CCC)	119.9275	0.206	2	119.9275	0.042	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(COO)(H)	C(CCH)(COO)(H)2	H(CCC)	C(CCHH)(COO)(H)	C(CCH)(COO)(H)2	H(CCC)	111.9760	0.000	1	111.9760	0.000	1	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CSnH)(H)	C(CCH)2(H)2	H(CCC)	C(CCHH)(CSnH)(H)	C(CCH)2(H)2	H(CCC)	114.7915	0.227	2	114.7915	0.052	2	115.7234	13.010	76	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CCC)(H)	C(CCH)(NCS)(H)2	H(CCC)	C(CHHN)(CCC)(H)	C(CCH)(NCS)(H)2	H(CCC)	116.1951	0.566	7	116.1951	0.321	7	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(CCH)(NCC)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(CCH)(NCC)(H)2	H(CCC)	116.6958	0.620	9	116.6958	0.385	9	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(CCH)(NCH)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(CCH)(NCH)(H)2	H(CCC)	116.9432	0.599	15	116.9432	0.359	15	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(CCH)(NCS)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(CCH)(NCS)(H)2	H(CCC)	116.4472	2.452	8	116.4472	6.012	8	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CCS)(H)	C(CCH)(NCS)(H)2	H(CCC)	C(CHHN)(CCS)(H)	C(CCH)(NCS)(H)2	H(CCC)	119.6340	0.000	1	119.6340	0.000	1	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(CCH)(NCC)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(CCH)(NCC)(H)2	H(CCC)	117.6944	0.877	41	117.6944	0.769	41	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(CCH)(NCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(CCH)(NCH)(H)2	H(CCC)	116.6004	2.384	24	116.6004	5.683	24	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(CCH)(NCS)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(CCH)(NCS)(H)2	H(CCC)	117.4332	2.510	9	117.4332	6.298	9	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(CCH)(NHP)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(CCH)(NHP)(H)2	H(CCC)	116.6130	0.000	1	116.6130	0.000	1	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(CCH)(NHS)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(CCH)(NHS)(H)2	H(CCC)	117.1650	0.000	1	117.1650	0.000	1	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(CCH)(NNY)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(CCH)(NNY)(H)2	H(CCC)	115.6480	0.000	1	115.6480	0.000	1	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(CCH)(NPP)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(CCH)(NPP)(H)2	H(CCC)	118.2228	0.146	5	118.2228	0.021	5	117.1337	2.574	122	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C-3:S-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(CCH)(SCO)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(CCH)(SCO)(H)2	H(CCC)	117.7600	0.069	2	117.7600	0.005	2	117.7600	0.005	2	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]N[5])(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]N[5])(CCH)(H)2	H(CCC)	118.0150	0.000	1	118.0150	0.000	1	116.8755	7.459	6	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5,6]C[5])(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5,6]C[5])(CCH)(H)2	H(CCC)	117.3450	0.000	1	117.3450	0.000	1	116.8755	7.459	6	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5])(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5])(CCH)(H)2	H(CCC)	117.6080	0.000	1	117.6080	0.000	1	116.8755	7.459	6	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5])(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5])(CCH)(H)2	H(CCC)	118.4500	0.371	2	118.4500	0.137	2	116.8755	7.459	6	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5]-3:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2)(CCH)(H)2	H(CCC)	111.3850	0.000	1	111.3850	0.000	1	116.8755	7.459	6	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	H(CCC)	117.7843	0.272	3	117.7843	0.074	3	117.1775	1.559	17	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	115.7020	0.000	1	115.7020	0.000	1	117.1775	1.559	17	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CCH)(H)	C(C[5a]N[5a]2)(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CCH)(H)	C(C[5a]N[5a]2)(CCH)(H)2	H(CCC)	119.1120	0.000	1	119.1120	0.000	1	117.1775	1.559	17	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CC[6a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CC[6a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	115.2830	0.000	1	115.2830	0.000	1	117.1775	1.559	17	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]2)(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]2)(CCH)(H)2	H(CCC)	117.4630	0.000	1	117.4630	0.000	1	117.1775	1.559	17	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	117.3750	0.530	2	117.3750	0.281	2	117.1775	1.559	17	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a,6a]C[5a,6])(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a,6a]C[5a,6])(CCH)(H)2	H(CCC)	117.4000	0.000	1	117.4000	0.000	1	117.1775	1.559	17	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]2)(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]2)(CCH)(H)2	H(CCC)	116.4455	0.235	2	116.4455	0.055	2	117.1775	1.559	17	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	116.6342	1.399	4	116.6342	1.958	4	117.1775	1.559	17	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CN[5]H)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CN[5]H)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)2	H(CCC)	119.5260	0.000	1	119.5260	0.000	1	117.1775	1.559	17	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[3,6]C[6])(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[3,6]C[6])(CCH)(H)2	H(CCC)	116.2620	0.000	1	116.2620	0.000	1	116.6001	1.901	22	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6])(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6])(CCH)(H)2	H(CCC)	115.8130	0.598	2	115.8130	0.358	2	116.6001	1.901	22	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6])(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6])(CCH)(H)2	H(CCC)	116.0610	0.000	1	116.0610	0.000	1	116.6001	1.901	22	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2)(CCH)(H)2	H(CCC)	116.7410	0.470	4	116.7410	0.221	4	116.6001	1.901	22	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2)(CCH)(H)2	H(CCC)	116.1030	0.000	1	116.1030	0.000	1	116.6001	1.901	22	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6])(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6])(CCH)(H)2	H(CCC)	113.1260	0.000	1	113.1260	0.000	1	116.6001	1.901	22	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6])(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6])(CCH)(H)2	H(CCC)	117.2260	0.000	1	117.2260	0.000	1	116.6001	1.901	22	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6]-3:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2)(CCH)(H)2	H(CCC)	117.0758	1.483	11	117.0758	2.199	11	116.6001	1.901	22	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6,6a]C[6a])(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6,6a]C[6a])(CCH)(H)2	H(CCC)	116.6255	0.931	2	116.6255	0.867	2	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(H)2	H(CCC)	116.2630	0.267	3	116.2630	0.071	3	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(H)2	H(CCC)	115.8450	0.725	2	115.8450	0.526	2	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	H(CCC)	115.7685	1.021	11	115.7685	1.042	11	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6,6a])(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6,6a])(CCH)(H)2	H(CCC)	115.7547	0.310	3	115.7547	0.096	3	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	H(CCC)	116.0757	0.670	20	116.0757	0.448	20	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	116.2874	0.502	27	116.2874	0.252	27	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	117.1247	1.077	29	117.1247	1.161	29	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[5]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CC[5]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	114.8590	0.000	1	114.8590	0.000	1	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[5]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CC[5]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	117.0450	0.000	1	117.0450	0.000	1	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[5a]I)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CC[5a]I)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	115.6630	0.000	1	115.6630	0.000	1	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	116.7082	0.754	4	116.7082	0.569	4	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6,6a]C[6a])(CCH)(H)2	H(CCC)	117.5700	0.000	1	117.5700	0.000	1	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	H(CCC)	118.7150	0.000	1	118.7150	0.000	1	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	115.9558	2.484	5	115.9558	6.168	5	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CC[6a]N)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	119.5520	0.000	1	119.5520	0.000	1	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	117.0760	0.000	1	117.0760	0.000	1	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(H)2	H(CCC)	116.8620	0.000	1	116.8620	0.000	1	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CC[6a]HH)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(H)2	H(CCC)	117.2783	2.627	67	117.2783	6.903	67	116.7621	3.421	181	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	In-3:C-3:H-1:H-1:	C-3:	C(CInHH)(CHH)(H)	C(InCC)(CCH)(H)2	H(CCC)	C(CInHH)(CHH)(H)	C(InCC)(CCH)(H)2	H(CCC)	114.5030	0.562	6	114.5030	0.316	6	114.5030	0.316	6	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCC)(H)	C(NC[5a]S)(CCH)(H)2	H(CCC)	C(CHHN)(CCC)(H)	C(NC[5a]S)(CCH)(H)2	H(CCC)	115.8435	2.765	2	115.8435	7.648	2	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCC)(H)	C(NC[6]S)(CCH)(H)2	H(CCC)	C(CHHN)(CCC)(H)	C(NC[6]S)(CCH)(H)2	H(CCC)	114.8220	0.000	1	114.8220	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCC)(H)	C(NC[6a]C)(CCH)(H)2	H(CCC)	C(CHHN)(CCC)(H)	C(NC[6a]C)(CCH)(H)2	H(CCC)	116.2840	0.000	1	116.2840	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCC)(H)	C(NC[6a]S)(CCH)(H)2	H(CCC)	C(CHHN)(CCC)(H)	C(NC[6a]S)(CCH)(H)2	H(CCC)	116.1520	0.000	1	116.1520	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(NC[5]S)(CCH)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(NC[5]S)(CCH)(H)2	H(CCC)	117.7600	0.000	1	117.7600	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(NC[6a]2)(CCH)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(NC[6a]2)(CCH)(H)2	H(CCC)	116.8430	0.000	1	116.8430	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(NC[6a]C)(CCH)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(NC[6a]C)(CCH)(H)2	H(CCC)	113.7740	1.584	2	113.7740	2.509	2	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(NC[6a]H)(CCH)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(NC[6a]H)(CCH)(H)2	H(CCC)	117.1700	0.000	1	117.1700	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(NC[6a]S)(CCH)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(NC[6a]S)(CCH)(H)2	H(CCC)	115.6687	0.145	3	115.6687	0.021	3	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(NFeC)(CCH)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(NFeC)(CCH)(H)2	H(CCC)	109.4890	0.000	1	109.4890	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NC[5]C)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NC[5]C)(CCH)(H)2	H(CCC)	116.7784	0.944	8	116.7784	0.891	8	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NC[5a]C)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NC[5a]C)(CCH)(H)2	H(CCC)	117.8550	0.000	1	117.8550	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NC[6]C)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NC[6]C)(CCH)(H)2	H(CCC)	118.4185	0.152	2	118.4185	0.023	2	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NC[6]S)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NC[6]S)(CCH)(H)2	H(CCC)	117.3790	1.153	3	117.3790	1.329	3	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NC[6a]2)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NC[6a]2)(CCH)(H)2	H(CCC)	116.8820	0.000	1	116.8820	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NC[6a]C)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NC[6a]C)(CCH)(H)2	H(CCC)	116.7248	1.999	9	116.7248	3.995	9	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NC[6a]H)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NC[6a]H)(CCH)(H)2	H(CCC)	116.5760	0.491	2	116.5760	0.241	2	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NC[6a]S)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NC[6a]S)(CCH)(H)2	H(CCC)	118.0138	0.331	4	118.0138	0.110	4	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NCoC)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NCoC)(CCH)(H)2	H(CCC)	116.4585	0.018	2	116.4585	0.000	2	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NCuC)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NCuC)(CCH)(H)2	H(CCC)	118.1270	0.081	2	118.1270	0.006	2	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NLaN)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NLaN)(CCH)(H)2	H(CCC)	116.3360	0.000	1	116.3360	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NZnC)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NZnC)(CCH)(H)2	H(CCC)	117.6310	0.929	2	117.6310	0.863	2	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(CHN)(H)	C(NRhC)(CCH)(H)2	H(CCC)	C(CHHN)(CHN)(H)	C(NRhC)(CCH)(H)2	H(CCC)	116.6560	0.000	1	116.6560	0.000	1	116.6510	3.005	52	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[4,6]-3:C-3:H-1:H-1:	C-3:	C(CN[4,6]HH)(CHH)(H)	C(N[4,6]C[4,6,6]2)(CCH)(H)2	H(CCC)	C(CN[4,6]HH)(CHH)(H)	C(N[4,6]C[4,6,6]2)(CCH)(H)2	H(CCC)	117.2780	0.000	1	117.2780	0.000	1	117.2780	0.000	1	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[4]-3:C-3:H-1:H-1:	C-3:	C(CN[4]HH)(CHH)(H)	C(N[4]C[4,4]C[4])(CCH)(H)2	H(CCC)	C(CN[4]HH)(CHH)(H)	C(N[4]C[4,4]C[4])(CCH)(H)2	H(CCC)	118.0130	0.000	1	118.0130	0.000	1	117.8851	0.110	8	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[4]-3:C-3:H-1:H-1:	C-3:	C(CN[4]HH)(CHH)(H)	C(N[4]C[4,6]C[4])(CCH)(H)2	H(CCC)	C(CN[4]HH)(CHH)(H)	C(N[4]C[4,6]C[4])(CCH)(H)2	H(CCC)	117.7690	0.000	1	117.7690	0.000	1	117.8851	0.110	8	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[4]-3:C-3:H-1:H-1:	C-3:	C(CN[4]HH)(CHH)(H)	C(N[4]C[4]2)(CCH)(H)2	H(CCC)	C(CN[4]HH)(CHH)(H)	C(N[4]C[4]2)(CCH)(H)2	H(CCC)	117.8832	0.385	6	117.8832	0.148	6	117.8851	0.110	8	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5,5]-3:C-3:H-1:H-1:	C-3:	C(CN[5,5]HH)(CC[6a]H)(H)	C(N[5,5]C[5,5,6]2)(CCH)(H)2	H(CCC)	C(CN[5,5]HH)(CC[6a]H)(H)	C(N[5,5]C[5,5,6]2)(CCH)(H)2	H(CCC)	117.6445	0.054	2	117.6445	0.003	2	117.6445	0.003	2	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5,6]-3:C-3:H-1:H-1:	C-3:	C(CN[5,6]HH)(CHH)(H)	C(N[5,6]C[5,6]2)(CCH)(H)2	H(CCC)	C(CN[5,6]HH)(CHH)(H)	C(N[5,6]C[5,6]2)(CCH)(H)2	H(CCC)	118.2027	1.907	3	118.2027	3.635	3	118.2027	3.635	3	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCC)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CCC)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	H(CCC)	117.4970	0.533	2	117.4970	0.284	2	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCC)(H)	C(N[5]C[5]N[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CCC)(H)	C(N[5]C[5]N[5])(CCH)(H)2	H(CCC)	116.2310	0.429	2	116.2310	0.184	2	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCC)(H)	C(N[5]C[5]S[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CCC)(H)	C(N[5]C[5]S[5])(CCH)(H)2	H(CCC)	116.5090	0.000	1	116.5090	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	H(CCC)	118.7810	0.000	1	118.7810	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	H(CCC)	116.8350	0.000	1	116.8350	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	H(CCC)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]2)(CCH)(H)2	H(CCC)	117.9891	1.073	14	117.9891	1.152	14	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]N[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CCH)(H)	C(N[5]C[5]N[5])(CCH)(H)2	H(CCC)	112.2840	0.000	1	112.2840	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5,5]N[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5,5]N[5])(CCH)(H)2	H(CCC)	118.8690	0.000	1	118.8690	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	H(CCC)	114.5280	0.000	1	114.5280	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5]S[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CC[6a]H)(H)	C(N[5]C[5]S[5])(CCH)(H)2	H(CCC)	117.6590	0.000	1	117.6590	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]B[5]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]B[5]C[5])(CCH)(H)2	H(CCC)	117.1690	0.000	1	117.1690	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,5]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,5]C[5])(CCH)(H)2	H(CCC)	117.1800	0.000	1	117.1800	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	H(CCC)	117.5703	0.520	3	117.5703	0.270	3	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5,5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5,5])(CCH)(H)2	H(CCC)	117.3090	0.572	3	117.3090	0.328	3	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5,6])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5,6])(CCH)(H)2	H(CCC)	115.5930	0.000	1	115.5930	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CCH)(H)2	H(CCC)	116.9458	2.239	59	116.9458	5.013	59	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]N[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5,6a]N[5])(CCH)(H)2	H(CCC)	118.9510	0.000	1	118.9510	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2)(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2)(CCH)(H)2	H(CCC)	117.7064	2.682	66	117.7064	7.193	66	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]N[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]N[5])(CCH)(H)2	H(CCC)	117.8657	0.804	3	117.8657	0.646	3	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]S[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]S[5])(CCH)(H)2	H(CCC)	115.4287	1.949	3	115.4287	3.797	3	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]Se[5]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]Se[5]C[5])(CCH)(H)2	H(CCC)	117.9050	0.000	1	117.9050	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHI)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHI)(H)	C(N[5]C[5,6]C[5])(CCH)(H)2	H(CCC)	115.3410	0.000	1	115.3410	0.000	1	117.3205	5.216	168	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CCC)(H)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CCC)(H)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(H)2	H(CCC)	115.6670	0.000	1	115.6670	0.000	1	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CCC)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CCC)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	H(CCC)	117.2150	0.000	1	117.2150	0.000	1	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CCH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CCH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	H(CCC)	117.4510	0.180	2	117.4510	0.032	2	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CC[6a]H)(H)	C(N[5a]C[5a]2)(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CC[6a]H)(H)	C(N[5a]C[5a]2)(CCH)(H)2	H(CCC)	116.8500	0.000	1	116.8500	0.000	1	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CC[6a]H)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CC[6a]H)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	117.7477	0.437	8	117.7477	0.191	8	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,5a]C[5a,6a])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,5a]C[5a,6a])(CCH)(H)2	H(CCC)	117.4240	0.000	1	117.4240	0.000	1	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]2)(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]2)(CCH)(H)2	H(CCC)	116.9557	0.541	3	116.9557	0.292	3	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]C[5,5a])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]C[5,5a])(CCH)(H)2	H(CCC)	117.6747	1.872	3	117.6747	3.504	3	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(H)2	H(CCC)	117.0332	1.510	31	117.0332	2.280	31	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]N[5a])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a,6a]N[5a])(CCH)(H)2	H(CCC)	117.3749	0.918	10	117.3749	0.842	10	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]2)(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]2)(CCH)(H)2	H(CCC)	117.0468	0.906	18	117.0468	0.821	18	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	116.9786	2.077	9	116.9786	4.316	9	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]O[5a])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CHH)(H)	C(N[5a]C[5a]O[5a])(CCH)(H)2	H(CCC)	118.3000	0.000	1	118.3000	0.000	1	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CHH)(H)	C(N[5a]N[5a]2)(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CHH)(H)	C(N[5a]N[5a]2)(CCH)(H)2	H(CCC)	113.1245	4.048	2	113.1245	16.388	2	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CHN)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CHN)(H)	C(N[5a]C[5a]N[5a])(CCH)(H)2	H(CCC)	119.4900	0.000	1	119.4900	0.000	1	117.1021	2.160	92	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	116.0400	0.000	1	116.0400	0.000	1	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CCH)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CCH)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	115.8765	0.786	2	115.8765	0.617	2	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CC[6a]C)(H)	C(N[6]C[6]S[6])(CCH)(H)2	H(CCC)	C(CN[6]HH)(CC[6a]C)(H)	C(N[6]C[6]S[6])(CCH)(H)2	H(CCC)	116.6800	0.153	2	116.6800	0.023	2	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	116.9075	1.126	2	116.9075	1.269	2	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]B[6]C[6])(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]B[6]C[6])(CCH)(H)2	H(CCC)	117.8770	0.113	2	117.8770	0.013	2	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[3x6]C[6])(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[3x6]C[6])(CCH)(H)2	H(CCC)	116.6610	0.000	1	116.6610	0.000	1	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]2)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]2)(CCH)(H)2	H(CCC)	116.5100	0.000	1	116.5100	0.000	1	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6])(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6])(CCH)(H)2	H(CCC)	116.7070	0.364	4	116.7070	0.133	4	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[5,6])(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[5,6])(CCH)(H)2	H(CCC)	118.3400	0.000	1	118.3400	0.000	1	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[6])(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]C[6])(CCH)(H)2	H(CCC)	117.7710	1.348	2	117.7710	1.816	2	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]S[6])(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6a]S[6])(CCH)(H)2	H(CCC)	117.1247	0.236	3	117.1247	0.056	3	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	117.1452	1.148	20	117.1452	1.318	20	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]S[6])(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]S[6])(CCH)(H)2	H(CCC)	113.5210	0.000	1	113.5210	0.000	1	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]N[5,6]C[6])(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]N[5,6]C[6])(CCH)(H)2	H(CCC)	115.9140	0.000	1	115.9140	0.000	1	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]N[5a,6]C[6])(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]N[5a,6]C[6])(CCH)(H)2	H(CCC)	116.8760	0.000	1	116.8760	0.000	1	116.9362	1.204	44	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(CCH)(H)	C(N[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CN[6a]HH)(CCH)(H)	C(N[6a]C[6a]2)(CCH)(H)2	H(CCC)	117.2089	0.744	14	117.2089	0.554	14	117.5274	2.091	25	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(CC[5a]H)(H)	C(N[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CN[6a]HH)(CC[5a]H)(H)	C(N[6a]C[6a]2)(CCH)(H)2	H(CCC)	119.8385	0.192	2	119.8385	0.037	2	117.5274	2.091	25	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(CC[6a]H)(H)	C(N[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CN[6a]HH)(CC[6a]H)(H)	C(N[6a]C[6a]2)(CCH)(H)2	H(CCC)	118.4300	0.000	1	118.4300	0.000	1	117.5274	2.091	25	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[5a,6a]C[6a])(CCH)(H)2	H(CCC)	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[5a,6a]C[6a])(CCH)(H)2	H(CCC)	116.6230	0.000	1	116.6230	0.000	1	117.5274	2.091	25	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[6a,6a]C[6a])(CCH)(H)2	H(CCC)	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[6a,6a]C[6a])(CCH)(H)2	H(CCC)	116.3490	2.163	4	116.3490	4.678	4	117.5274	2.091	25	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[6a]2)(CCH)(H)2	H(CCC)	C(CN[6a]HH)(CHH)(H)	C(N[6a]C[6a]2)(CCH)(H)2	H(CCC)	119.0447	1.166	3	119.0447	1.360	3	117.5274	2.091	25	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(CCH)(H)	C(SRuS)(CCH)(H)2	H(CCC)	C(CHHS)(CCH)(H)	C(SRuS)(CCH)(H)2	H(CCC)	118.8680	0.126	2	118.8680	0.016	2	116.8941	14.703	9	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(SC[5a]O)(CCH)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(SC[5a]O)(CCH)(H)2	H(CCC)	118.2703	0.411	3	118.2703	0.169	3	116.8941	14.703	9	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(SC[6a]Ir)(CCH)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(SC[6a]Ir)(CCH)(H)2	H(CCC)	119.5820	0.000	1	119.5820	0.000	1	116.8941	14.703	9	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(SRh2)(CCH)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(SRh2)(CCH)(H)2	H(CCC)	107.5650	0.000	1	107.5650	0.000	1	116.8941	14.703	9	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(SRuC)(CCH)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(SRuC)(CCH)(H)2	H(CCC)	118.2390	0.000	1	118.2390	0.000	1	116.8941	14.703	9	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)(CSiH)(H)	C(SC[5,6]C)(CCH)(H)2	H(CCC)	C(CHHS)(CSiH)(H)	C(SC[5,6]C)(CCH)(H)2	H(CCC)	114.1140	0.000	1	114.1140	0.000	1	116.8941	14.703	9	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	Se-3:C-3:H-1:H-1:	C-3:	C(CSeHH)(CHH)(H)	C(SeMo2)(CCH)(H)2	H(CCC)	C(CSeHH)(CHH)(H)	C(SeMo2)(CCH)(H)2	H(CCC)	118.5890	0.000	1	118.5890	0.000	1	118.3720	0.094	2	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:C-3:H-1:	Se-3:C-3:H-1:H-1:	C-3:	C(CSeHH)(CSiH)(H)	C(SeC[5,6]C)(CCH)(H)2	H(CCC)	C(CSeHH)(CSiH)(H)	C(SeC[5,6]C)(CCH)(H)2	H(CCC)	118.1550	0.000	1	118.1550	0.000	1	118.3720	0.094	2	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:N-3:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCH)(H)	C(CHN)(NCC)(H)2	H(CCN)	C(CHHN)(NCH)(H)	C(CHN)(NCC)(H)2	H(CCN)	124.0730	0.000	1	124.0730	0.000	1	124.0730	0.000	1	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:N-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(CHN)(H)2	H(CCN)	C(CC[6a]HH)(NCC)(H)	C(C[6a]C[6a]2)(CHN)(H)2	H(CCN)	118.5998	1.692	5	118.5998	2.862	5	118.7083	2.361	6	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:N-3:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NCuH)(H)	C(C[6a]C[6a]2)(CHN)(H)2	H(CCN)	C(CC[6a]HH)(NCuH)(H)	C(C[6a]C[6a]2)(CHN)(H)2	H(CCN)	119.2510	0.000	1	119.2510	0.000	1	118.7083	2.361	6	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:N-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NCoC)(H)	C(NCoC)(CHN)(H)2	H(CCN)	C(CHHN)(NCoC)(H)	C(NCoC)(CHN)(H)2	H(CCN)	111.4890	0.000	1	111.4890	0.000	1	116.1265	43.013	2	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:N-3:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)(NNiC)(H)	C(NNiC)(CHN)(H)2	H(CCN)	C(CHHN)(NNiC)(H)	C(NNiC)(CHN)(H)2	H(CCN)	120.7640	0.000	1	120.7640	0.000	1	116.1265	43.013	2	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:N-3:H-1:	N[6a]-3:C-3:H-1:H-1:	C-3:	C(CN[6a]HH)(NPtN)(H)	C(N[6a]C[6a,6a]2)(CHN)(H)2	H(CCN)	C(CN[6a]HH)(NPtN)(H)	C(N[6a]C[6a,6a]2)(CHN)(H)2	H(CCN)	119.8680	0.000	1	119.8680	0.000	1	119.8680	0.000	1	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:O-3:H-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(OCaC)(H)	C(OCaC)(CHO)(H)2	H(CCO)	C(CHHO)(OCaC)(H)	C(OCaC)(CHO)(H)2	H(CCO)	108.3000	0.544	2	108.3000	0.296	2	114.2287	105.595	3	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:O-3:H-1:	O-3:C-3:H-1:H-1:	C-3:	C(CHHO)(OMgC)(H)	C(OMgC)(CHO)(H)2	H(CCO)	C(CHHO)(OMgC)(H)	C(OMgC)(CHO)(H)2	H(CCO)	126.0860	0.000	1	126.0860	0.000	1	114.2287	105.595	3	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:1:1:	3:	C-4:S-3:H-1:	C-3:S-3:H-1:H-1:	C-3:	C(CHHS)(SCU)(H)	C(CHS)(SCU)(H)2	H(CCS)	C(CHHS)(SCU)(H)	C(CHS)(SCU)(H)2	H(CCS)	107.1520	0.000	1	107.1520	0.000	1	107.1520	0.000	1	116.9132	4.863	852	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCH)(CNO)(OSi)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCH)(CNO)(OSi)(H)	H(CCC)	117.7040	0.000	1	117.7040	0.000	1	116.3610	1.671	9	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCH)(COO)(OSi)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCH)(COO)(OSi)(H)	H(CCC)	116.3285	0.084	2	116.3285	0.007	2	116.3610	1.671	9	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C-3:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCH)2(OH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCH)2(OH)(H)	H(CCC)	116.1480	1.502	6	116.1480	2.256	6	116.3610	1.671	9	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C-3:N-3:O-2:H-1:	C-3:	C(CHNO)(CHH)(H)	C(CCH)(NCS)(OC)(H)	H(CCC)	C(CHNO)(CHH)(H)	C(CCH)(NCS)(OC)(H)	H(CCC)	114.6690	0.000	1	114.6690	0.000	1	114.6690	0.000	1	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6]-3:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(CCC)(H)	C(C[6]C[6]2)(CCH)(OH)(H)	H(CCC)	C(CC[6]HO)(CCC)(H)	C(C[6]C[6]2)(CCH)(OH)(H)	H(CCC)	116.1475	0.238	2	116.1475	0.057	2	114.7770	5.663	3	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6]-3:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(CCC)(H)	C(C[6]C[6]2)(CCH)(OSi)(H)	H(CCC)	C(CC[6]HO)(CCC)(H)	C(C[6]C[6]2)(CCH)(OSi)(H)	H(CCC)	112.0360	0.000	1	112.0360	0.000	1	114.7770	5.663	3	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:C-2:H-1:	C-3:	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(CC)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a,6a]C[6a])(CCH)(CC)(H)	H(CCC)	116.5150	0.000	1	116.5150	0.000	1	116.5150	0.000	1	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-2:H-1:	C-3:	C(CC[6a]HN)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(NS)(H)	H(CCC)	C(CC[6a]HN)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(NS)(H)	H(CCC)	117.3640	0.000	1	117.3640	0.000	1	117.3640	0.000	1	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	H(CCC)	C(CC[6a]HO)(CCC)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	H(CCC)	116.5400	0.000	1	116.5400	0.000	1	117.0807	0.618	13	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	H(CCC)	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	H(CCC)	117.2530	0.000	1	117.2530	0.000	1	117.0807	0.618	13	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	H(CCC)	C(CC[6a]HO)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(OH)(H)	H(CCC)	116.8830	0.543	2	116.8830	0.295	2	117.0807	0.618	13	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CC[3]H)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	H(CCC)	C(CC[6a]HO)(CC[3]H)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	H(CCC)	117.6970	0.000	1	117.6970	0.000	1	117.0807	0.618	13	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	H(CCC)	C(CC[6a]HO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	H(CCC)	117.1780	1.795	2	117.1780	3.221	2	117.0807	0.618	13	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(ON)(H)	H(CCC)	C(CC[6a]HO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(ON)(H)	H(CCC)	116.8560	0.000	1	116.8560	0.000	1	117.0807	0.618	13	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:O-2:H-1:	C-3:	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	H(CCC)	C(CC[6a]HO)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(OC)(H)	H(CCC)	117.1162	0.873	5	117.1162	0.762	5	117.0807	0.618	13	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:S-2:H-1:	C-3:	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	H(CCC)	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	H(CCC)	116.8990	0.000	1	116.8990	0.000	1	116.5290	0.274	2	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:S-2:H-1:	C-3:	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	H(CCC)	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(SC)(H)	H(CCC)	116.1590	0.000	1	116.1590	0.000	1	116.5290	0.274	2	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:O-2:H-1:	C-3:	C(CN[5a]HO)(CCC)(H)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(OO)(H)	H(CCC)	C(CN[5a]HO)(CCC)(H)	C(N[5a]C[5a,6a]C[5a,6])(CCH)(OO)(H)	H(CCC)	117.0920	0.000	1	117.0920	0.000	1	117.5947	0.209	3	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:2:1:	3:	C-4:C-3:H-1:	N[5a]-3:C-3:O-2:H-1:	C-3:	C(CN[5a]HO)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(OC)(H)	H(CCC)	C(CN[5a]HO)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CCH)(OC)(H)	H(CCC)	117.8460	0.195	2	117.8460	0.038	2	117.5947	0.209	3	116.6066	1.675	33	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCC)(CCH)(COO)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCC)(CCH)(COO)(H)	H(CCC)	120.3440	0.000	1	120.3440	0.000	1	117.8769	4.035	9	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCH)2(COO)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCH)2(COO)(H)	H(CCC)	118.9650	0.284	2	118.9650	0.081	2	117.8769	4.035	9	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCH)3(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCH)3(H)	H(CCC)	116.4065	0.245	2	116.4065	0.060	2	117.8769	4.035	9	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CClC)(CCH)(COO)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CClC)(CCH)(COO)(H)	H(CCC)	119.6060	0.066	2	119.6060	0.004	2	117.8769	4.035	9	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CN[5a]C)(CCH)2(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CN[5a]C)(CCH)2(H)	H(CCC)	115.2965	0.247	2	115.2965	0.061	2	117.8769	4.035	9	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CCH)(CNO)(NCH)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CCH)(CNO)(NCH)(H)	H(CCC)	117.8200	1.203	3	117.8200	1.446	3	117.7458	0.986	4	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C-3:C-3:N-3:H-1:	C-3:	C(CCHN)(CHH)(H)	C(CCH)2(NCS)(H)	H(CCC)	C(CCHN)(CHH)(H)	C(CCH)2(NCS)(H)	H(CCC)	117.5230	0.000	1	117.5230	0.000	1	117.7458	0.986	4	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[5]-3:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2)(CCH)(COO)(H)	H(CCC)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2)(CCH)(COO)(H)	H(CCC)	117.6360	0.000	1	117.6360	0.000	1	117.6360	0.000	1	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:H-1:	C-3:	C(CC[5a]2H)(CC[6a]Cl)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	H(CCC)	C(CC[5a]2H)(CC[6a]Cl)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	H(CCC)	115.3200	0.000	1	115.3200	0.000	1	115.3200	0.000	1	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[5a]C[6a]H)(CCC)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	H(CCC)	C(CC[5a]C[6a]H)(CCC)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	H(CCC)	113.8440	0.126	2	113.8440	0.016	2	116.7417	3.428	8	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[5a]C[6a]H)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[5a]C[6a]H)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.7453	0.196	3	117.7453	0.039	3	116.7417	3.428	8	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.2300	0.587	2	117.2300	0.344	2	116.7417	3.428	8	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	118.5500	0.000	1	118.5500	0.000	1	116.7417	3.428	8	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:	C(CC[6]2H)(CC[6a]2)(H)	C(C[6]C[6]2)2(CCH)(H)	H(CCC)	C(CC[6]2H)(CC[6a]2)(H)	C(C[6]C[6]2)2(CCH)(H)	H(CCC)	117.2590	0.000	1	117.2590	0.000	1	114.6737	5.753	7	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:	C(CC[6]2H)(CC[6a]H)(H)	C(C[6]C[6]2)2(CCH)(H)	H(CCC)	C(CC[6]2H)(CC[6a]H)(H)	C(C[6]C[6]2)2(CCH)(H)	H(CCC)	114.2428	2.312	6	114.2428	5.344	6	114.6737	5.753	7	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a]2)(CCH)2(H)	H(CCC)	C(CC[6a]CH)(CC[6a]2)(H)	C(C[6a]C[6a]2)(CCH)2(H)	H(CCC)	116.2930	0.147	2	116.2930	0.022	2	117.0895	1.525	6	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CCH)2(H)	H(CCC)	C(CC[6a]CH)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)(CCH)2(H)	H(CCC)	116.7500	0.412	2	116.7500	0.169	2	117.0895	1.525	6	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CCC)(CCH)(H)	H(CCC)	119.5200	0.000	1	119.5200	0.000	1	117.0895	1.525	6	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:C-3:H-1:	C-3:	C(CC[6a]CH)(CSiO)(H)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	H(CCC)	C(CC[6a]CH)(CSiO)(H)	C(C[6a]C[6a]2)(CCH)(CCO)(H)	H(CCC)	116.9310	0.000	1	116.9310	0.000	1	117.0895	1.525	6	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	H(CCC)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCC)(H)	H(CCC)	116.9015	1.855	2	116.9015	3.440	2	117.3033	0.664	11	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	H(CCC)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(CCH)(NCS)(H)	H(CCC)	117.2995	0.794	2	117.2995	0.631	2	117.3033	0.664	11	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	H(CCC)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(CCH)(NCH)(H)	H(CCC)	117.0660	0.864	2	117.0660	0.747	2	117.3033	0.664	11	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	H(CCC)	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(CCH)(NCN)(H)	H(CCC)	117.1510	0.062	2	117.1510	0.004	2	117.3033	0.664	11	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(CHP)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(CCC)	C(CC[6a]HN)(CHP)(H)	C(C[6a]C[6a]2)(CCH)(NHS)(H)	H(CCC)	117.4540	0.000	1	117.4540	0.000	1	117.3033	0.664	11	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:N-3:H-1:	C-3:	C(CC[6a]HN)(CHS)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(CCC)	C(CC[6a]HN)(CHS)(H)	C(C[6a]C[6a]2)(CCH)(NCH)(H)	H(CCC)	118.0230	0.528	2	118.0230	0.278	2	117.3033	0.664	11	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CC[6a]Br)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	C(CC[6a]2H)(CC[6a]Br)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	116.8420	0.000	1	116.8420	0.000	1	116.4629	2.871	12	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CC[6a]C)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	C(CC[6a]2H)(CC[6a]C)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	116.8370	0.000	1	116.8370	0.000	1	116.4629	2.871	12	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	C(CC[6a]2H)(CC[6a]Cl)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	116.4520	0.027	2	116.4520	0.001	2	116.4629	2.871	12	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CC[6a]H)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	C(CC[6a]2H)(CC[6a]H)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	114.9940	4.062	2	114.9940	16.497	2	116.4629	2.871	12	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	C(CC[6a]2H)(CC[6a]O)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	118.5770	0.079	2	118.5770	0.006	2	116.4629	2.871	12	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CHH)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	C(CC[6a]2H)(CHH)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	116.1630	0.591	2	116.1630	0.349	2	116.4629	2.871	12	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]2H)(CHN)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	C(CC[6a]2H)(CHN)(H)	C(C[6a]C[6a]2)2(CCH)(H)	H(CCC)	115.7520	0.054	2	115.7520	0.003	2	116.4629	2.871	12	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	H(CCC)	C(CC[6a]HN)(CCH)(H)	C(C[6a]C[6a]2)(NC[6a]C)(CCH)(H)	H(CCC)	114.9700	0.000	1	114.9700	0.000	1	115.8620	1.591	2	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-3:C-3:H-1:	C-3:	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	H(CCC)	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NN[5a]H)(CCH)(H)	H(CCC)	116.7540	0.000	1	116.7540	0.000	1	115.8620	1.591	2	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N[5]-3:C-3:H-1:	C-3:	C(CC[6a]N[5]H)(CHH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)(H)	H(CCC)	C(CC[6a]N[5]H)(CHH)(H)	C(C[6a]C[6a]2)(N[5]C[5]2)(CCH)(H)	H(CCC)	118.3110	0.438	2	118.3110	0.192	2	118.3110	0.192	2	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N[6]-3:C-3:H-1:	C-3:	C(CC[6a]N[6]H)(CC[6a]I)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCH)(H)	H(CCC)	C(CC[6a]N[6]H)(CC[6a]I)(H)	C(C[6a]C[6a]2)(N[6]C[6]2)(CCH)(H)	H(CCC)	117.3350	0.000	1	117.3350	0.000	1	117.3350	0.000	1	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N[6a]-3:C-3:H-1:	C-3:	C(CC[6a]N[6a]H)(CHH)(H)	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]N[6a]H)(CHH)(H)	C(C[6a]C[6a]2)(N[6a]C[6a]2)(CCH)(H)	H(CCC)	116.4420	0.000	1	116.4420	0.000	1	116.4420	0.000	1	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:P-3:C-3:H-1:	C-3:	C(CC[6a]HP)(COP)(H)	C(C[6a]C[6a]2)(PC[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]HP)(COP)(H)	C(C[6a]C[6a]2)(PC[6a]2)(CCH)(H)	H(CCC)	116.5160	0.033	2	116.5160	0.001	2	116.5160	0.001	2	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:S-3:C-3:H-1:	C-3:	C(CC[6a]HS)(CZrP)(H)	C(C[6a]C[6a]2)(SZr2)(CCH)(H)	H(CCC)	C(CC[6a]HS)(CZrP)(H)	C(C[6a]C[6a]2)(SZr2)(CCH)(H)	H(CCC)	111.6330	0.000	1	111.6330	0.000	1	111.6330	0.000	1	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	N[5]-3:N[5]-3:C-3:H-1:	C-3:	C(CN[5]2H)(CC[6a]H)(H)	C(N[5]C[5]N[5])2(CCH)(H)	H(CCC)	C(CN[5]2H)(CC[6a]H)(H)	C(N[5]C[5]N[5])2(CCH)(H)	H(CCC)	117.5470	0.000	1	117.5470	0.000	1	117.5470	0.000	1	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:1:	3:	C-4:C-3:H-1:	N[5a]-3:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]N[5a]H)(CC[6a]H)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]N[5a]H)(CC[6a]H)(H)	C(N[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	118.0010	0.000	1	118.0010	0.000	1	118.0010	0.000	1	116.7749	3.336	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:2:	3:	C-4:C-3:H-1:	C[5a]-3:C-3:C-3:O-2:	C-3:	C(CC[5a]CO)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	H(CCC)	C(CC[5a]CO)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	H(CCC)	117.8690	0.699	2	117.8690	0.488	2	117.8690	0.488	2	117.2413	1.426	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:2:	3:	C-4:C-3:H-1:	C[6a]-3:C-3:C-3:C-2:	C-3:	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	H(CCC)	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CCH)(COO)(CN)	H(CCC)	115.9860	0.000	1	115.9860	0.000	1	115.9860	0.000	1	117.2413	1.426	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-3:	C-3:	C(CC[6a]3)(CHO)(H)	C(C[6a]C[6a]2)3(CCH)	H(CCC)	C(CC[6a]3)(CHO)(H)	C(C[6a]C[6a]2)3(CCH)	H(CCC)	114.7030	0.000	1	114.7030	0.000	1	114.7030	0.000	1	115.6610	0.583	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:N-3:C-3:	C-3:	C(CC[6a]2N)(CHH)(H)	C(C[6a]C[6a]2)2(NC[6a]C)(CCH)	H(CCC)	C(CC[6a]2N)(CHH)(H)	C(C[6a]C[6a]2)2(NC[6a]C)(CCH)	H(CCC)	115.6980	0.216	2	115.6980	0.047	2	115.6980	0.047	2	115.6610	0.583	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:3:3:	3:	C-4:N-3:H-1:	C[6a]-3:C[6a]-3:C-3:C-3:	C-3:	C(CC[6a]2C)(NC[6a]Al)(H)	C(C[6a]C[6a]2)2(CHN)(CNS)	H(CCN)	C(CC[6a]2C)(NC[6a]Al)(H)	C(C[6a]C[6a]2)2(CHN)(CNS)	H(CCN)	116.5450	0.000	1	116.5450	0.000	1	116.5450	0.000	1	115.6610	0.583	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(CCC)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	H(CCC)	C(CC[6a]2C)(CCC)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	H(CCC)	113.4430	0.000	1	113.4430	0.000	1	115.6845	10.049	2	115.6845	10.049	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:3:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-4:C-3:	C-3:	C(CC[6a]2C)(CCH)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	H(CCC)	C(CC[6a]2C)(CCH)(H)	C(C[6a]C[6a]2)2(CCHH)(CCH)	H(CCC)	117.9260	0.000	1	117.9260	0.000	1	115.6845	10.049	2	115.6845	10.049	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	B[5]-3:C-4:C-3:H-1:	C-3:	C(CB[5]CH)(CCC)(H)	C(B[5]O[5]2)(CCHH)(CCH)(H)	H(CCC)	C(CB[5]CH)(CCC)(H)	C(B[5]O[5]2)(CCHH)(CCH)(H)	H(CCC)	115.9975	0.032	2	115.9975	0.001	2	116.9036	0.691	5	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	B[5]-3:C-4:C-3:H-1:	C-3:	C(CB[5]CH)(CFF)(H)	C(B[5]O[5]2)(CCHH)(CCH)(H)	H(CCC)	C(CB[5]CH)(CFF)(H)	C(B[5]O[5]2)(CCHH)(CCH)(H)	H(CCC)	117.5630	0.098	2	117.5630	0.010	2	116.9036	0.691	5	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	B[5]-3:C-4:C-3:H-1:	C-3:	C(CB[5]CH)(CHH)(H)	C(B[5]O[5]2)(CCHO)(CCH)(H)	H(CCC)	C(CB[5]CH)(CHH)(H)	C(B[5]O[5]2)(CCHO)(CCH)(H)	H(CCC)	117.3970	0.000	1	117.3970	0.000	1	116.9036	0.691	5	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CC[5a]O)(CCCH)(CCH)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CC[5a]O)(CCCH)(CCH)(H)	H(CCC)	115.8630	0.000	1	115.8630	0.000	1	117.5192	0.577	18	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CC[5]O)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CC[5]O)(CH3)(CCH)(H)	H(CCC)	117.6759	0.685	14	117.6759	0.470	14	117.5192	0.577	18	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(CClC)(H)	C(CN[5]O)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CClC)(H)	C(CN[5]O)(CH3)(CCH)(H)	H(CCC)	117.0890	0.000	1	117.0890	0.000	1	117.5192	0.577	18	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CN[5]O)(CCHO)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CN[5]O)(CCHO)(CCH)(H)	H(CCC)	117.4650	0.658	2	117.4650	0.432	2	117.5192	0.577	18	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C-3:N-4:C-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CN[5]O)(NH3)(CCH)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CN[5]O)(NH3)(CCH)(H)	H(CCC)	116.0630	0.000	1	116.0630	0.000	1	116.0630	0.000	1	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5]-3:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)(H)	H(CCC)	118.2520	0.000	1	118.2520	0.000	1	117.6725	0.672	2	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5]-3:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2)(CH3)(CCH)(H)	H(CCC)	117.0930	0.000	1	117.0930	0.000	1	117.6725	0.672	2	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	H(CCC)	C(CC[5a]CH)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	H(CCC)	116.1165	0.235	2	116.1165	0.055	2	116.8438	1.520	6	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	H(CCC)	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	H(CCC)	115.7320	0.000	1	115.7320	0.000	1	116.8438	1.520	6	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	H(CCC)	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	H(CCC)	116.5430	0.000	1	116.5430	0.000	1	116.8438	1.520	6	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	H(CCC)	C(CC[5a]CH)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	H(CCC)	119.0020	0.000	1	119.0020	0.000	1	116.8438	1.520	6	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-3:H-1:	C-3:	C(CC[5a]CH)(CN[5]O)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	H(CCC)	C(CC[5a]CH)(CN[5]O)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	H(CCC)	117.5530	0.000	1	117.5530	0.000	1	116.8438	1.520	6	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6]-3:N-4:C-3:H-1:	C-3:	C(CC[6]HN)(CCO)(H)	C(C[6]C[6]N[6])(NC[6a]PtH)(CCH)(H)	H(CCC)	C(CC[6]HN)(CCO)(H)	C(C[6]C[6]N[6])(NC[6a]PtH)(CCH)(H)	H(CCC)	117.4690	0.000	1	117.4690	0.000	1	117.4690	0.000	1	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCC)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	H(CCC)	116.7670	0.000	1	116.7670	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	H(CCC)	117.0870	0.000	1	117.0870	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	H(CCC)	116.1480	0.000	1	116.1480	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	H(CCC)	115.2368	2.138	8	115.2368	4.569	8	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)(H)	H(CCC)	117.7960	0.000	1	117.7960	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[6]HO)(CCH)(H)	H(CCC)	117.5385	0.524	2	117.5385	0.275	2	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	H(CCC)	114.1360	0.000	1	114.1360	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	H(CCC)	116.3020	0.000	1	116.3020	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCN)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	H(CCC)	115.3480	0.000	1	115.3480	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	H(CCC)	116.3440	0.000	1	116.3440	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	H(CCC)	115.6820	0.000	1	115.6820	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCO)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	H(CCC)	116.8260	0.181	2	116.8260	0.033	2	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[5]O)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	H(CCC)	115.9763	2.797	3	115.9763	7.825	3	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CHHN)(CCH)(H)	H(CCC)	113.6620	0.000	1	113.6620	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a,6a]C[6a])(CHHS)(CCH)(H)	H(CCC)	115.5110	0.000	1	115.5110	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	H(CCC)	118.2330	0.000	1	118.2330	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	H(CCC)	117.9920	0.000	1	117.9920	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	H(CCC)	118.1210	0.000	1	118.1210	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6]HH)(CCH)(H)	H(CCC)	118.2630	0.000	1	118.2630	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	H(CCC)	117.4130	0.000	1	117.4130	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(H)	H(CCC)	118.0384	0.156	5	118.0384	0.024	5	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CC[6a]O)(H)	C(C[6a]C[6a]2)(CFHS)(CCH)(H)	H(CCC)	118.3960	0.000	1	118.3960	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CCoC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CCoC)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	H(CCC)	118.2765	0.128	2	118.2765	0.016	2	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CFF)(H)	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CFF)(H)	C(C[6a]C[6a]2)(CN[5]HH)(CCH)(H)	H(CCC)	118.0890	0.000	1	118.0890	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CHHN)(CCH)(H)	H(CCC)	117.5310	0.000	1	117.5310	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CB[5]HH)(CCH)(H)	H(CCC)	116.5490	1.136	2	116.5490	1.290	2	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CBrCH)(CCH)(H)	H(CCC)	114.8415	1.027	2	114.8415	1.056	2	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC3)(CCH)(H)	H(CCC)	118.3840	0.429	5	118.3840	0.184	5	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCF)(CCH)(H)	H(CCC)	118.2855	0.342	2	118.2855	0.117	2	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	H(CCC)	116.9826	0.859	9	116.9826	0.739	9	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCN)(CCH)(H)	H(CCC)	117.2388	1.845	6	117.2388	3.405	6	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCCO)(CCH)(H)	H(CCC)	116.7360	1.673	2	116.7360	2.799	2	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCFS)(CCH)(H)	H(CCC)	118.1980	0.000	1	118.1980	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(H)	H(CCC)	116.6110	0.000	1	116.6110	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHI)(CCH)(H)	H(CCC)	114.9530	0.000	1	114.9530	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHN)(CCH)(H)	H(CCC)	117.4942	0.572	10	117.4942	0.328	10	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CCH)(H)	H(CCC)	117.6788	0.414	5	117.6788	0.171	5	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CC)(CCH)(H)	H(CCC)	117.3280	0.000	1	117.3280	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CF)(CCH)(H)	H(CCC)	117.8695	0.087	2	117.8695	0.008	2	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[5a]CH)(CCH)(H)	H(CCC)	117.3555	1.032	2	117.3555	1.064	2	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6]CO)(CCH)(H)	H(CCC)	118.1850	0.000	1	118.1850	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CH)(CCH)(H)	H(CCC)	117.3865	1.319	2	117.3865	1.739	2	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CN)(CCH)(H)	H(CCC)	117.6910	0.000	1	117.6910	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CO)(CCH)(H)	H(CCC)	119.8344	4.898	5	119.8344	23.995	5	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]CS)(CCH)(H)	H(CCC)	118.2940	0.000	1	118.2940	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CCH)(H)	H(CCC)	115.5306	2.567	5	115.5306	6.589	5	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CCH)(H)	H(CCC)	118.5190	0.000	1	118.5190	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CFSS)(CCH)(H)	H(CCC)	119.0750	0.000	1	119.0750	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(C[6a]C[6a]2)(CN[6]CC)(CCH)(H)	H(CCC)	117.7270	0.000	1	117.7270	0.000	1	117.1555	3.442	110	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	H(CCC)	119.2880	0.431	2	119.2880	0.186	2	118.0144	1.264	7	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	H(CCC)	117.2500	1.602	2	117.2500	2.567	2	118.0144	1.264	7	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[5]-4:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	H(CCC)	117.6750	0.192	3	117.6750	0.037	3	118.0144	1.264	7	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(CC[5]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	H(CCC)	C(CC[6a]C[6]H)(CC[5]O)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	H(CCC)	114.7420	0.000	1	114.7420	0.000	1	116.4991	3.874	8	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	H(CCC)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCH)(H)	H(CCC)	116.2140	0.536	2	116.2140	0.287	2	116.4991	3.874	8	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	H(CCC)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CCH)(H)	H(CCC)	116.0840	2.888	3	116.0840	8.338	3	116.4991	3.874	8	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2S)(CCH)(H)	H(CCC)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2S)(CCH)(H)	H(CCC)	118.2400	0.000	1	118.2400	0.000	1	116.4991	3.874	8	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]S[6]2C)(CCH)(H)	H(CCC)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6a]C[6a]2)(C[6]S[6]2C)(CCH)(H)	H(CCC)	118.3310	0.000	1	118.3310	0.000	1	116.4991	3.874	8	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(NCHH)(CCH)(H)	H(CCC)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5,6a]C[6a])(NCHH)(CCH)(H)	H(CCC)	116.8420	0.000	1	116.8420	0.000	1	117.3918	0.914	4	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(NCHH)(CCH)(H)	H(CCC)	C(CC[6a]HN)(CCC)(H)	C(C[6a]C[5a,6a]C[6a])(NCHH)(CCH)(H)	H(CCC)	116.3930	0.000	1	116.3930	0.000	1	117.3918	0.914	4	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(NH3)(CCH)(H)	H(CCC)	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(NH3)(CCH)(H)	H(CCC)	117.8170	0.000	1	117.8170	0.000	1	117.3918	0.914	4	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:N-4:C-3:H-1:	C-3:	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CCH)(H)	H(CCC)	C(CC[6a]HN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CCH)(H)	H(CCC)	118.5150	0.000	1	118.5150	0.000	1	117.3918	0.914	4	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:P-4:C-3:H-1:	C-3:	C(CC[6a]HP)(CCH)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(CCH)(H)	H(CCC)	C(CC[6a]HP)(CCH)(H)	C(C[6a]C[6a]2)(PC[6a]2O)(CCH)(H)	H(CCC)	118.3690	0.000	1	118.3690	0.000	1	119.1070	1.089	2	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:P-4:C-3:H-1:	C-3:	C(CC[6a]HP)(CCO)(H)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCH)(H)	H(CCC)	C(CC[6a]HP)(CCO)(H)	C(C[6a]C[6a]2)(PC[6a]2Pd)(CCH)(H)	H(CCC)	119.8450	0.000	1	119.8450	0.000	1	119.1070	1.089	2	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:S-4:C-3:H-1:	C-3:	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	H(CCC)	C(CC[6a]HS)(CC[6a]H)(H)	C(C[6a]C[6a]2)(SC[6a]OO)(CCH)(H)	H(CCC)	117.7602	0.389	4	117.7602	0.152	4	118.4101	0.944	8	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:S-4:C-3:H-1:	C-3:	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	H(CCC)	C(CC[6a]HS)(CHH)(H)	C(C[6a]C[6a]2)(SCOO)(CCH)(H)	H(CCC)	119.0600	0.961	4	119.0600	0.924	4	118.4101	0.944	8	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:Si-4:C-3:H-1:	C-3:	C(CC[6a]SiH)(CSiC)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(CCH)(H)	H(CCC)	C(CC[6a]SiH)(CSiC)(H)	C(C[6a]C[6a]2)(SiC[6a]CC)(CCH)(H)	H(CCC)	115.7490	0.000	1	115.7490	0.000	1	116.2090	0.423	2	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	C[6a]-3:Si-4:C-3:H-1:	C-3:	C(CC[6a]SiH)(CSiO)(H)	C(C[6a]C[6a]2)(SiC3)(CCH)(H)	H(CCC)	C(CC[6a]SiH)(CSiO)(H)	C(C[6a]C[6a]2)(SiC3)(CCH)(H)	H(CCC)	116.6690	0.000	1	116.6690	0.000	1	116.2090	0.423	2	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	Ga-3:C-4:C-3:H-1:	C-3:	C(CGaCH)(CCH)(H)	C(GaC[6a]Ga)(CCHH)(CCH)(H)	H(CCC)	C(CGaCH)(CCH)(H)	C(GaC[6a]Ga)(CCHH)(CCH)(H)	H(CCC)	112.8690	0.000	1	112.8690	0.000	1	112.8690	0.000	1	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(CHH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	H(CCC)	C(CCHN)(CHH)(H)	C(NC[6a]H)(CCHH)(CCH)(H)	H(CCC)	116.7375	1.675	4	116.7375	2.805	4	116.9908	1.065	10	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(CHH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	H(CCC)	C(CCHN)(CHH)(H)	C(NC[6a]H)(CH3)(CCH)(H)	H(CCC)	117.4100	0.348	2	117.4100	0.121	2	116.9908	1.065	10	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N-3:C-4:C-3:H-1:	C-3:	C(CCHN)(CHH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	H(CCC)	C(CCHN)(CHH)(H)	C(NC[6a]H)(CHHO)(CCH)(H)	H(CCC)	117.0345	0.381	4	117.0345	0.145	4	116.9908	1.065	10	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(CCH)(H)	C(N[5]C[5]2)(CCHH)(CCH)(H)	H(CCC)	C(CN[5]CH)(CCH)(H)	C(N[5]C[5]2)(CCHH)(CCH)(H)	H(CCC)	116.7515	0.851	2	116.7515	0.724	2	117.4092	0.648	16	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CHHO)(CCH)(H)	H(CCC)	C(CN[5]CH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CHHO)(CCH)(H)	H(CCC)	117.1645	0.511	2	117.1645	0.261	2	117.4092	0.648	16	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CN[5]HH)(CCH)(H)	H(CCC)	C(CN[5]CH)(CHH)(H)	C(N[5]C[5,6a]C[5])(CN[5]HH)(CCH)(H)	H(CCC)	116.8637	0.469	6	116.8637	0.220	6	117.4092	0.648	16	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CCHO)(CCH)(H)	H(CCC)	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CCHO)(CCH)(H)	H(CCC)	118.4213	0.224	4	118.4213	0.050	4	117.4092	0.648	16	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CHHO)(CCH)(H)	H(CCC)	C(CN[5]CH)(CHH)(H)	C(N[5]C[5]2)(CHHO)(CCH)(H)	H(CCC)	118.1380	0.000	1	118.1380	0.000	1	117.4092	0.648	16	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(CHS)(H)	C(N[5]C[5]2)(CSiCH)(CCH)(H)	H(CCC)	C(CN[5]CH)(CHS)(H)	C(N[5]C[5]2)(CSiCH)(CCH)(H)	H(CCC)	117.7100	0.000	1	117.7100	0.000	1	117.4092	0.648	16	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:C-3:H-1:	N[6a]-3:C-4:C-3:H-1:	C-3:	C(CN[6a]CH)(CHH)(H)	C(N[6a]C[6a]2)(CHHO)(CCH)(H)	H(CCC)	C(CN[6a]CH)(CHH)(H)	C(N[6a]C[6a]2)(CHHO)(CCH)(H)	H(CCC)	116.3040	0.000	1	116.3040	0.000	1	116.3040	0.000	1	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NCO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	H(CCN)	C(CC[6a]CH)(NCO)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHN)(H)	H(CCN)	119.7510	0.000	2	119.7510	0.000	2	116.0273	41.597	3	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:1:	3:	C-4:N-3:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(NOO)(H)	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	H(CCN)	C(CC[6a]CH)(NOO)(H)	C(C[6a]C[6a]2)(CCCH)(CHN)(H)	H(CCN)	108.5800	0.000	1	108.5800	0.000	1	116.0273	41.597	3	117.2107	2.959	205	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:2:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	H(CCC)	C(CC[6a]CO)(CC[6a]C)(H)	C(C[6a]C[6a]2)(CH3)(CCH)(OH)	H(CCC)	115.3965	0.941	2	115.3965	0.886	2	116.3117	1.548	4	116.3117	1.548	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:2:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	H(CCC)	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(OH)	H(CCC)	116.7760	0.000	1	116.7760	0.000	1	116.3117	1.548	4	116.3117	1.548	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:2:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:O-2:	C-3:	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	H(CCC)	C(CC[6a]CO)(CC[6a]H)(H)	C(C[6a]C[6a]2)(CF3)(CCH)(OSi)	H(CCC)	117.6780	0.000	1	117.6780	0.000	1	116.3117	1.548	4	116.3117	1.548	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	H(CCC)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHH)(CCH)(CHN)	H(CCC)	117.1450	0.000	1	117.1450	0.000	1	117.5860	0.389	2	117.9140	0.517	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-3:C-3:	C-3:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	H(CCC)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HH)(CC[6a]O)(CCH)	H(CCC)	118.0270	0.000	1	118.0270	0.000	1	117.5860	0.389	2	117.9140	0.517	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:3:3:	3:	C-4:C-3:H-1:	O-3:C-4:C-3:C-3:	C-3:	C(CCCO)(CCO)(H)	C(OZn2)(CH3)(CCH)(CCN)	H(CCC)	C(CCCO)(CCO)(H)	C(OZn2)(CH3)(CCH)(CCN)	H(CCC)	118.5700	0.000	1	118.5700	0.000	1	118.5700	0.000	1	117.9140	0.517	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-3:	C-3:	C(CC[5a]CC)(CC[3]H)(H)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	H(CCC)	C(CC[5a]CC)(CC[3]H)(H)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	H(CCC)	116.4920	0.000	1	116.4920	0.000	1	116.0002	1.814	10	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-3:	C-3:	C(CC[5a]CC)(CC[5]H)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	H(CCC)	C(CC[5a]CC)(CC[5]H)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	H(CCC)	115.4240	0.000	1	115.4240	0.000	1	116.0002	1.814	10	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-3:	C-3:	C(CC[5a]CC)(CC[6]H)(H)	C(C[5a]C[5a,6]N[5a])(CH3)2(CCH)	H(CCC)	C(CC[5a]CC)(CC[6]H)(H)	C(C[5a]C[5a,6]N[5a])(CH3)2(CCH)	H(CCC)	113.8250	0.000	1	113.8250	0.000	1	116.0002	1.814	10	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-3:	C-3:	C(CC[5a]CC)(CHH)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	H(CCC)	C(CC[5a]CC)(CHH)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	H(CCC)	116.7978	0.405	6	116.7978	0.164	6	116.0002	1.814	10	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[5a]-3:C-4:C-4:C-3:	C-3:	C(CC[5a]CC)(CHN)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	H(CCC)	C(CC[5a]CC)(CHN)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	H(CCC)	113.4740	0.000	1	113.4740	0.000	1	116.0002	1.814	10	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CH3)2(CCH)	H(CCC)	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CH3)2(CCH)	H(CCC)	116.7390	0.000	1	116.7390	0.000	1	115.5444	2.933	17	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	H(CCC)	C(CC[6a]CC)(CCH)(H)	C(C[6a]C[6a]2)(CHHO)(CH3)(CCH)	H(CCC)	115.2270	0.000	1	115.2270	0.000	1	115.5444	2.933	17	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	H(CCC)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[5a,6a]C[6a])(CH3)2(CCH)	H(CCC)	115.3485	2.566	2	115.3485	6.585	2	115.5444	2.933	17	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6,6a]C[6a])(CH3)2(CCH)	H(CCC)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6,6a]C[6a])(CH3)2(CCH)	H(CCC)	116.2140	0.000	1	116.2140	0.000	1	115.5444	2.933	17	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6,6a])(CH3)2(CCH)	H(CCC)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6,6a])(CH3)2(CCH)	H(CCC)	116.2230	0.535	3	116.2230	0.287	3	115.5444	2.933	17	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	H(CCC)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a,6a]C[6a])(CH3)2(CCH)	H(CCC)	115.6995	1.467	4	115.6995	2.152	4	115.5444	2.933	17	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	H(CCC)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CCHO)(CH3)(CCH)	H(CCC)	116.6310	0.000	1	116.6310	0.000	1	115.5444	2.933	17	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	H(CCC)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HN)(CH3)(CCH)	H(CCC)	116.1035	0.414	2	116.1035	0.171	2	115.5444	2.933	17	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	H(CCC)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CC[6a]HO)(CHHS)(CCH)	H(CCC)	110.3330	0.000	1	110.3330	0.000	1	115.5444	2.933	17	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C-4:C-4:C-3:	C-3:	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	H(CCC)	C(CC[6a]CC)(CHH)(H)	C(C[6a]C[6a]2)(CHHO)(CF3)(CCH)	H(CCC)	114.7400	0.000	1	114.7400	0.000	1	115.5444	2.933	17	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:C[6]-4:C-4:C-3:	C-3:	C(CC[6a]C[6]C)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	H(CCC)	C(CC[6a]C[6]C)(CHH)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CH3)(CCH)	H(CCC)	116.1100	0.146	2	116.1100	0.021	2	116.1100	0.021	2	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	C[6a]-3:N-4:C-4:C-3:	C-3:	C(CC[6a]CN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CH3)(CCH)	H(CCC)	C(CC[6a]CN)(CHH)(H)	C(C[6a]C[6a]2)(NCHH)(CH3)(CCH)	H(CCC)	117.4740	0.000	1	117.4740	0.000	1	117.4740	0.000	1	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:C-3:H-1:	N[5a]-3:C-4:C-4:C-3:	C-3:	C(CN[5a]CC)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CH3)2(CCH)	H(CCC)	C(CN[5a]CC)(CHH)(H)	C(N[5a]C[5a,6a]C[5a])(CH3)2(CCH)	H(CCC)	116.2350	0.000	1	116.2350	0.000	1	116.2350	0.000	1	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	3:4:4:3:	3:	C-4:N-3:H-1:	N-3:C-4:C-4:C-3:	C-3:	C(CCCN)(NPdC)(H)	C(NPdC)(CH3)2(CHN)	H(CCN)	C(CCCN)(NPdC)(H)	C(NPdC)(CH3)2(CHN)	H(CCN)	119.1732	0.432	4	119.1732	0.186	4	119.1732	0.186	4	116.1965	3.192	35	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:2:3:1:	3:	C-4:C-3:H-1:	C-4:O-2:C-3:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CC[6]HH)(OC[6])(CCH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CC[6]HH)(OC[6])(CCH)(H)	H(CCC)	116.7330	0.000	1	116.7330	0.000	1	117.5167	0.480	3	117.1732	0.791	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:2:3:1:	3:	C-4:C-3:H-1:	C-4:O-2:C-3:H-1:	C-3:	C(CCHO)(CHH)(H)	C(CC[6a]HH)(OC[6])(CCH)(H)	H(CCC)	C(CCHO)(CHH)(H)	C(CC[6a]HH)(OC[6])(CCH)(H)	H(CCC)	117.9085	0.194	2	117.9085	0.038	2	117.5167	0.480	3	117.1732	0.791	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:2:3:1:	3:	C-4:C-3:H-1:	Si-4:O-2:C-3:H-1:	C-3:	C(CSiHO)(CCC)(H)	C(SiC[6a]CC)(OB[5])(CCH)(H)	H(CCC)	C(CSiHO)(CCC)(H)	C(SiC[6a]CC)(OB[5])(CCH)(H)	H(CCC)	116.1430	0.000	1	116.1430	0.000	1	116.1430	0.000	1	117.1732	0.791	4	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	B-4:C-3:H-1:H-1:	C-3:	C(CBHH)(CCC)(H)	C(BC[6a]2O)(CCH)(H)2	H(CCC)	C(CBHH)(CCC)(H)	C(BC[6a]2O)(CCH)(H)2	H(CCC)	116.3100	0.000	1	116.3100	0.000	1	116.5383	0.204	10	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	B-4:C-3:H-1:H-1:	C-3:	C(CBHH)(CCH)(H)	C(BC[6a]3)(CCH)(H)2	H(CCC)	C(CBHH)(CCH)(H)	C(BC[6a]3)(CCH)(H)2	H(CCC)	116.9250	0.000	1	116.9250	0.000	1	116.5383	0.204	10	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	B-4:C-3:H-1:H-1:	C-3:	C(CBHH)(CHH)(H)	C(BN[5]2C)(CCH)(H)2	H(CCC)	C(CBHH)(CHH)(H)	C(BN[5]2C)(CCH)(H)2	H(CCC)	116.5923	0.772	3	116.5923	0.596	3	116.5383	0.204	10	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	B-4:C-3:H-1:H-1:	C-3:	C(CBHH)(CHH)(H)	C(BN[5]CC)(CCH)(H)2	H(CCC)	C(CBHH)(CHH)(H)	C(BN[5]CC)(CCH)(H)2	H(CCC)	116.4742	0.321	5	116.4742	0.103	5	116.5383	0.204	10	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	B[5,5]-4:C-3:H-1:H-1:	C-3:	C(CB[5,5]HH)(CHH)(H)	C(B[5,5]N[5,5]O[5]2)(CCH)(H)2	H(CCC)	C(CB[5,5]HH)(CHH)(H)	C(B[5,5]N[5,5]O[5]2)(CCH)(H)2	H(CCC)	116.6120	0.000	1	116.6120	0.000	1	116.6120	0.000	1	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(CCC)(H)	C(CBrCH)(CCH)(Br)(H)	H(CCC)	C(CBrCH)(CCC)(H)	C(CBrCH)(CCH)(Br)(H)	H(CCC)	118.0520	0.000	1	118.0520	0.000	1	117.8745	0.306	4	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(CCC)(H)	C(CH3)(CCH)(Br)(H)	H(CCC)	C(CBrCH)(CCC)(H)	C(CH3)(CCH)(Br)(H)	H(CCC)	117.2400	0.000	1	117.2400	0.000	1	117.8745	0.306	4	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:Br-1:H-1:	C-3:	C(CBrCH)(CCH)(H)	C(CC[6]HN)(CCH)(Br)(H)	H(CCC)	C(CBrCH)(CCH)(H)	C(CC[6]HN)(CCH)(Br)(H)	H(CCC)	118.1030	0.615	2	118.1030	0.378	2	117.8745	0.306	4	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(CCH)(H)	C(CCHN)(CCH)(Cl)(H)	H(CCC)	C(CClCH)(CCH)(H)	C(CCHN)(CCH)(Cl)(H)	H(CCC)	117.4480	0.000	1	117.4480	0.000	1	117.9263	2.785	3	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(CCH)(H)	C(CCHO)(CCH)(Cl)(H)	H(CCC)	C(CClCH)(CCH)(H)	C(CCHO)(CCH)(Cl)(H)	H(CCC)	119.7820	0.000	1	119.7820	0.000	1	117.9263	2.785	3	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:Cl-1:H-1:	C-3:	C(CClCH)(CCH)(H)	C(CC[6a]HN)(CCH)(Cl)(H)	H(CCC)	C(CClCH)(CCH)(H)	C(CC[6a]HN)(CCH)(Cl)(H)	H(CCC)	116.5490	0.000	1	116.5490	0.000	1	117.9263	2.785	3	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:F-1:F-1:	C-3:	C(CCFF)(CCO)(H)	C(CCFF)(CCH)(F)2	H(CCC)	C(CCFF)(CCO)(H)	C(CCFF)(CCH)(F)2	H(CCC)	116.0285	0.185	4	116.0285	0.034	4	116.0285	0.034	4	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(CCH)(H)	C(CCHH)(CCH)(F)(H)	H(CCC)	C(CCFH)(CCH)(H)	C(CCHH)(CCH)(F)(H)	H(CCC)	117.1865	0.148	2	117.1865	0.022	2	117.6623	0.328	6	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(CCH)(H)	C(CC[6a]HN)(CCH)(F)(H)	H(CCC)	C(CCFH)(CCH)(H)	C(CC[6a]HN)(CCH)(F)(H)	H(CCC)	117.6580	0.000	1	117.6580	0.000	1	117.6623	0.328	6	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(CCH)(H)	C(CHHO)(CCH)(F)(H)	H(CCC)	C(CCFH)(CCH)(H)	C(CHHO)(CCH)(F)(H)	H(CCC)	118.2190	0.721	2	118.2190	0.520	2	117.6623	0.328	6	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:F-1:H-1:	C-3:	C(CCFH)(CHH)(H)	C(CHHO)(CCH)(F)(H)	H(CCC)	C(CCFH)(CHH)(H)	C(CHHO)(CCH)(F)(H)	H(CCC)	117.5050	0.000	1	117.5050	0.000	1	117.6623	0.328	6	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CAlH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CAlH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	115.1730	0.000	1	115.1730	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CBH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CBH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	115.4540	1.727	2	115.4540	2.982	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CBrC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CBrC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.3520	0.000	1	117.3520	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CBrC)(H)	C(CC[5]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CBrC)(H)	C(CC[5]HH)(CCH)(H)2	H(CCC)	118.0730	0.000	1	118.0730	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CBrC)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CBrC)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	116.2550	0.000	1	116.2550	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC3)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC3)(CCH)(H)2	H(CCC)	116.3897	0.625	12	116.3897	0.391	12	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CCCH)(CCH)(H)2	H(CCC)	116.3383	0.586	9	116.3383	0.343	9	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CCCO)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CCCO)(CCH)(H)2	H(CCC)	116.3560	0.000	2	116.3560	0.000	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	115.6455	1.524	137	115.6455	2.321	137	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CCHO)(CCH)(H)2	H(CCC)	116.0549	0.517	11	116.0549	0.268	11	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[3,5]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[3,5]HH)(CCH)(H)2	H(CCC)	116.1637	0.359	4	116.1637	0.129	4	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[3]CC)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[3]CC)(CCH)(H)2	H(CCC)	115.6890	0.760	3	115.6890	0.578	3	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[3]HH)(CCH)(H)2	H(CCC)	116.1597	0.352	38	116.1597	0.124	38	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[4,5,5,6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[4,5,5,6]HH)(CCH)(H)2	H(CCC)	114.8050	0.000	1	114.8050	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[5,6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[5,6]HH)(CCH)(H)2	H(CCC)	115.8370	0.000	1	115.8370	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[5]HH)(CCH)(H)2	H(CCC)	115.7667	1.172	9	115.7667	1.374	9	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[5a]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[5a]HH)(CCH)(H)2	H(CCC)	116.0500	0.000	1	116.0500	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[6]HH)(CCH)(H)2	H(CCC)	115.8759	0.697	48	115.8759	0.485	48	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[6]HN)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[6]HN)(CCH)(H)2	H(CCC)	118.9820	0.000	1	118.9820	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[6a]2C)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[6a]2C)(CCH)(H)2	H(CCC)	115.4750	0.000	1	115.4750	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[6a]HN)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[6a]HN)(CCH)(H)2	H(CCC)	116.1290	0.000	1	116.1290	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CC[6a]HO)(CCH)(H)2	H(CCC)	116.3627	0.763	3	116.3627	0.582	3	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CH3)(CCH)(H)2	H(CCC)	116.0170	0.274	2	116.0170	0.075	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCC)(H)	C(CHHO)(CCH)(H)2	H(CCC)	C(CCHH)(CCC)(H)	C(CHHO)(CCH)(H)2	H(CCC)	116.2360	0.000	1	116.2360	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCF)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CCF)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.0178	0.386	4	117.0178	0.149	4	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CBrCH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CBrCH)(CCH)(H)2	H(CCC)	118.3522	6.424	5	118.3522	41.272	5	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC3)(CCH)(H)2	H(CCC)	117.2346	0.853	16	117.2346	0.727	16	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCCH)(CCH)(H)2	H(CCC)	116.5487	2.012	9	116.5487	4.048	9	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCCO)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCCO)(CCH)(H)2	H(CCC)	118.3070	0.000	1	118.3070	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCFF)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCFF)(CCH)(H)2	H(CCC)	116.5180	0.000	1	116.5180	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.8342	1.809	194	116.8342	3.271	194	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCHN)(CCH)(H)2	H(CCC)	116.8133	1.269	7	116.8133	1.610	7	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCHO)(CCH)(H)2	H(CCC)	117.0436	2.146	34	117.0436	4.605	34	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[3]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[3]HH)(CCH)(H)2	H(CCC)	117.1275	0.172	2	117.1275	0.030	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[4]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[4]HH)(CCH)(H)2	H(CCC)	117.1380	0.580	2	117.1380	0.336	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[5,6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[5,6]HH)(CCH)(H)2	H(CCC)	117.6325	0.688	2	117.6325	0.473	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[5,6]HO)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[5,6]HO)(CCH)(H)2	H(CCC)	118.3360	0.000	1	118.3360	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[5]BrH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[5]BrH)(CCH)(H)2	H(CCC)	117.9260	0.318	5	117.9260	0.101	5	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[5]CC)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[5]CC)(CCH)(H)2	H(CCC)	117.5144	0.262	5	117.5144	0.069	5	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[5]CH)(CCH)(H)2	H(CCC)	116.7645	2.273	2	116.7645	5.168	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[5]HH)(CCH)(H)2	H(CCC)	116.9087	0.927	6	116.9087	0.859	6	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[5a]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[5a]HH)(CCH)(H)2	H(CCC)	117.8560	0.000	1	117.8560	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[5a]HO)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[5a]HO)(CCH)(H)2	H(CCC)	115.8970	0.000	1	115.8970	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6,6]HO)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6,6]HO)(CCH)(H)2	H(CCC)	117.8208	1.639	5	117.8208	2.687	5	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6]HH)(CCH)(H)2	H(CCC)	117.9084	2.223	11	117.9084	4.943	11	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6a]3)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6a]3)(CCH)(H)2	H(CCC)	117.6700	0.000	1	117.6700	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6a]CH)(CCH)(H)2	H(CCC)	116.8870	1.248	4	116.8870	1.557	4	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6a]CN)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6a]CN)(CCH)(H)2	H(CCC)	115.4060	0.000	1	115.4060	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6a]CO)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6a]CO)(CCH)(H)2	H(CCC)	117.9400	0.430	2	117.9400	0.185	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6a]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6a]HH)(CCH)(H)2	H(CCC)	115.6690	0.000	1	115.6690	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6a]HN)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6a]HN)(CCH)(H)2	H(CCC)	117.1440	0.000	1	117.1440	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CC[6a]HO)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CC[6a]HO)(CCH)(H)2	H(CCC)	116.0851	3.213	7	116.0851	10.323	7	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CCo2C)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CCo2C)(CCH)(H)2	H(CCC)	116.7930	0.000	1	116.7930	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CF3)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CF3)(CCH)(H)2	H(CCC)	118.3890	0.000	1	118.3890	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CGaCH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CGaCH)(CCH)(H)2	H(CCC)	110.8980	0.000	1	110.8980	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CH3)(CCH)(H)2	H(CCC)	118.1137	2.815	14	118.1137	7.923	14	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	117.9012	1.811	10	117.9012	3.279	10	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CHHO)(CCH)(H)2	H(CCC)	116.7528	1.472	27	116.7528	2.166	27	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CHHP)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CHHP)(CCH)(H)2	H(CCC)	117.0900	0.000	1	117.0900	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CHHS)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CHHS)(CCH)(H)2	H(CCC)	117.2330	0.035	2	117.2330	0.001	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CHSS)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CHSS)(CCH)(H)2	H(CCC)	119.1560	0.000	1	119.1560	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CMoCH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CMoCH)(CCH)(H)2	H(CCC)	113.9480	0.000	1	113.9480	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CN[4]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CN[4]HH)(CCH)(H)2	H(CCC)	118.7610	0.317	2	118.7610	0.100	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CN[6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CN[6]HH)(CCH)(H)2	H(CCC)	114.7580	0.000	1	114.7580	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CPtCH)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CPtCH)(CCH)(H)2	H(CCC)	114.9210	0.000	1	114.9210	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCH)(H)	C(CSiCO)(CCH)(H)2	H(CCC)	C(CCHH)(CCH)(H)	C(CSiCO)(CCH)(H)2	H(CCC)	117.5920	0.000	1	117.5920	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCI)(H)	C(CC[6a]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCI)(H)	C(CC[6a]HH)(CCH)(H)2	H(CCC)	115.5610	0.000	1	115.5610	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCI)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CCHH)(CCI)(H)	C(CH3)(CCH)(H)2	H(CCC)	115.7850	0.000	1	115.7850	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCI)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCI)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	115.3600	0.000	1	115.3600	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCN)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CCN)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.0210	1.450	2	117.0210	2.101	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCN)(H)	C(CC[6a]CH)(CCH)(H)2	H(CCC)	C(CCHH)(CCN)(H)	C(CC[6a]CH)(CCH)(H)2	H(CCC)	118.3330	0.000	1	118.3330	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCN)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CCHH)(CCN)(H)	C(CH3)(CCH)(H)2	H(CCC)	117.0745	0.752	2	117.0745	0.565	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCO)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CCO)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.3625	0.716	2	117.3625	0.513	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCO)(H)	C(CC[3]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCO)(H)	C(CC[3]HH)(CCH)(H)2	H(CCC)	116.6380	0.000	1	116.6380	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCP)(H)	C(CC[6a]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CCP)(H)	C(CC[6a]HH)(CCH)(H)2	H(CCC)	116.6090	0.000	1	116.6090	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCP)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CCHH)(CCP)(H)	C(CH3)(CCH)(H)2	H(CCC)	117.3750	0.000	1	117.3750	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CCS)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.1145	1.088	4	117.1145	1.184	4	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CCS)(H)	C(CCHO)(CCH)(H)2	H(CCC)	C(CCHH)(CCS)(H)	C(CCHO)(CCH)(H)2	H(CCC)	117.0962	0.266	8	117.0962	0.071	8	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CClC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CClC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.0470	0.185	2	116.0470	0.034	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CClC)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CClC)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	116.3500	0.000	1	116.3500	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CFeC)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CCHH)(CFeC)(H)	C(CH3)(CCH)(H)2	H(CCC)	115.1770	0.000	1	115.1770	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CB[5]CH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CB[5]CH)(CCH)(H)2	H(CCC)	108.2150	0.000	1	108.2150	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC3)(CCH)(H)2	H(CCC)	116.7905	1.440	11	116.7905	2.074	11	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCCH)(CCH)(H)2	H(CCC)	116.7901	1.482	13	116.7901	2.197	13	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCCN)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCCN)(CCH)(H)2	H(CCC)	116.6997	2.087	7	116.6997	4.354	7	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCCO)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCCO)(CCH)(H)2	H(CCC)	117.7960	0.279	5	117.7960	0.078	5	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.1406	2.560	33	116.1406	6.555	33	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCHN)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCHN)(CCH)(H)2	H(CCC)	117.5055	0.446	4	117.5055	0.199	4	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCHO)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCHO)(CCH)(H)2	H(CCC)	112.7195	8.554	2	112.7195	73.169	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCHS)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCHS)(CCH)(H)2	H(CCC)	117.5170	0.291	2	117.5170	0.085	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[3]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[3]HH)(CCH)(H)2	H(CCC)	114.5160	3.944	3	114.5160	15.556	3	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[3]HN)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[3]HN)(CCH)(H)2	H(CCC)	117.2630	0.000	1	117.2630	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[3x6]HN)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[3x6]HN)(CCH)(H)2	H(CCC)	117.6495	0.006	2	117.6495	0.000	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[4]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[4]HH)(CCH)(H)2	H(CCC)	117.3680	0.000	1	117.3680	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[5,6,6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[5,6,6]HH)(CCH)(H)2	H(CCC)	117.0270	0.335	2	117.0270	0.112	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[5,6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[5,6]HH)(CCH)(H)2	H(CCC)	117.7570	0.402	2	117.7570	0.161	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[5]CC)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[5]CC)(CCH)(H)2	H(CCC)	117.9900	0.000	1	117.9900	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[5]CH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[5]CH)(CCH)(H)2	H(CCC)	116.9094	0.689	5	116.9094	0.475	5	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[5]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[5]HH)(CCH)(H)2	H(CCC)	116.3112	1.264	6	116.3112	1.598	6	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[5]HO)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[5]HO)(CCH)(H)2	H(CCC)	118.0420	0.147	3	118.0420	0.022	3	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[5a]CH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[5a]CH)(CCH)(H)2	H(CCC)	115.5960	0.000	1	115.5960	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[5a]CO)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[5a]CO)(CCH)(H)2	H(CCC)	117.6910	0.000	1	117.6910	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[5a]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[5a]HH)(CCH)(H)2	H(CCC)	120.9820	0.000	1	120.9820	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6]2O)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6]2O)(CCH)(H)2	H(CCC)	117.5965	0.554	2	117.5965	0.307	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6]HH)(CCH)(H)2	H(CCC)	115.9948	0.931	9	115.9948	0.866	9	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6]HO)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6]HO)(CCH)(H)2	H(CCC)	117.8960	2.227	2	117.8960	4.961	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6]N[5]H)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6]N[5]H)(CCH)(H)2	H(CCC)	117.5167	0.426	3	117.5167	0.181	3	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]2C)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]2C)(CCH)(H)2	H(CCC)	117.0840	1.056	2	117.0840	1.116	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]2H)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]2H)(CCH)(H)2	H(CCC)	116.2035	1.032	2	116.2035	1.064	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]2O)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]2O)(CCH)(H)2	H(CCC)	117.6260	0.000	1	117.6260	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]CC)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]CC)(CCH)(H)2	H(CCC)	117.5336	0.568	5	117.5336	0.323	5	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]CH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]CH)(CCH)(H)2	H(CCC)	117.2280	0.389	2	117.2280	0.151	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]CN)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]CN)(CCH)(H)2	H(CCC)	117.8340	0.000	1	117.8340	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]CO)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]CO)(CCH)(H)2	H(CCC)	117.7944	0.140	5	117.7944	0.020	5	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]CS)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]CS)(CCH)(H)2	H(CCC)	117.7845	0.306	2	117.7845	0.094	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]C[5]C)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]C[5]C)(CCH)(H)2	H(CCC)	118.0840	0.549	3	118.0840	0.301	3	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]C[6]C)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]C[6]C)(CCH)(H)2	H(CCC)	115.0955	0.809	4	115.0955	0.654	4	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]C[6]H)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]C[6]H)(CCH)(H)2	H(CCC)	117.7680	0.000	1	117.7680	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]HN)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]HN)(CCH)(H)2	H(CCC)	117.2263	0.428	3	117.2263	0.183	3	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CC[6a]HO)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CC[6a]HO)(CCH)(H)2	H(CCC)	117.5340	0.476	6	117.5340	0.227	6	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CCoCC)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CCoCC)(CCH)(H)2	H(CCC)	117.8700	0.000	1	117.8700	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CHHN)(CCH)(H)2	H(CCC)	117.3972	0.716	18	117.3972	0.512	18	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CHHO)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CHHO)(CCH)(H)2	H(CCC)	116.7347	1.263	8	116.7347	1.596	8	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CHHP)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CHHP)(CCH)(H)2	H(CCC)	117.0350	0.450	2	117.0350	0.202	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CInHH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CInHH)(CCH)(H)2	H(CCC)	94.7944	0.000	1	94.7944	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CN[5]HH)(CCH)(H)2	H(CCC)	117.1780	1.053	4	117.1780	1.109	4	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CN[6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CN[6]HH)(CCH)(H)2	H(CCC)	117.5190	0.000	1	117.5190	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(COOU)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(COOU)(CCH)(H)2	H(CCC)	115.4405	0.790	2	115.4405	0.624	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CPtHH)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CPtHH)(CCH)(H)2	H(CCC)	116.0490	0.000	1	116.0490	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHH)(H)	C(CSnHN)(CCH)(H)2	H(CCC)	C(CCHH)(CHH)(H)	C(CSnHN)(CCH)(H)2	H(CCC)	124.0950	0.049	2	124.0950	0.002	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHN)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CHN)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.0150	0.402	4	116.0150	0.162	4	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHO)(H)	C(CHHO)(CCH)(H)2	H(CCC)	C(CCHH)(CHO)(H)	C(CHHO)(CCH)(H)2	H(CCC)	117.2595	1.263	4	117.2595	1.594	4	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CIrC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CIrC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	116.4600	0.000	1	116.4600	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CNS)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CCHH)(CNS)(H)	C(CH3)(CCH)(H)2	H(CCC)	118.8330	0.028	2	118.8330	0.001	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(COO)(H)	C(CC[5]CH)(CCH)(H)2	H(CCC)	C(CCHH)(COO)(H)	C(CC[5]CH)(CCH)(H)2	H(CCC)	122.9630	0.000	1	122.9630	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(COsC)(H)	C(CC3)(CCH)(H)2	H(CCC)	C(CCHH)(COsC)(H)	C(CC3)(CCH)(H)2	H(CCC)	113.5835	0.346	2	113.5835	0.120	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CRuC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CRuC)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.1650	0.000	1	117.1650	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CRuH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CRuH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	117.4430	0.000	1	117.4430	0.000	1	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CSiC)(H)	C(CC[6a]CO)(CCH)(H)2	H(CCC)	C(CCHH)(CSiC)(H)	C(CC[6a]CO)(CCH)(H)2	H(CCC)	116.6705	0.093	2	116.6705	0.009	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CSnC)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CCHH)(CSnC)(H)	C(CH3)(CCH)(H)2	H(CCC)	115.6450	0.283	2	115.6450	0.080	2	116.5927	3.727	935	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C-4:C-3:H-1:O-1:	C-3:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)(O)	H(CCC)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(H)(O)	H(CCC)	118.2310	0.000	1	118.2310	0.000	1	118.2310	0.000	1	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3,5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[3,5,5]HH)(CHH)(H)	C(C[3,5,5]C[3,5]2C[5,5])(CCH)(H)2	H(CCC)	C(CC[3,5,5]HH)(CHH)(H)	C(C[3,5,5]C[3,5]2C[5,5])(CCH)(H)2	H(CCC)	117.4150	0.290	2	117.4150	0.084	2	117.4150	0.084	2	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3,6]-4:C-3:H-1:H-1:	C-3:	C(CC[3,6]HH)(CCC)(H)	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	H(CCC)	C(CC[3,6]HH)(CCC)(H)	C(C[3,6]C[3,6]C[6]O[3])(CCH)(H)2	H(CCC)	118.0885	3.128	2	118.0885	9.781	2	118.0885	9.781	2	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(CCC)(H)	C(C[3]C[3]2H)(CCH)(H)2	H(CCC)	C(CC[3]HH)(CCC)(H)	C(C[3]C[3]2H)(CCH)(H)2	H(CCC)	116.7220	0.000	1	116.7220	0.000	1	116.9493	3.348	3	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)2	H(CCC)	C(CC[3]HH)(CCH)(H)	C(C[3]C[3]2H)(CCH)(H)2	H(CCC)	118.8820	0.000	1	118.8820	0.000	1	116.9493	3.348	3	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(CHH)(H)	C(C[3]C[3]2H)(CCH)(H)2	H(CCC)	C(CC[3]HH)(CHH)(H)	C(C[3]C[3]2H)(CCH)(H)2	H(CCC)	115.2440	0.000	1	115.2440	0.000	1	116.9493	3.348	3	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:	C(CC[3x6]HH)(CCC)(H)	C(C[3x6]C[6,6]3)(CCH)(H)2	H(CCC)	C(CC[3x6]HH)(CCC)(H)	C(C[3x6]C[6,6]3)(CCH)(H)2	H(CCC)	116.3897	0.654	12	116.3897	0.428	12	116.7928	2.333	18	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:	C(CC[3x6]HH)(CCH)(H)	C(C[3x6]C[5,6,6]C[6,6]2)(CCH)(H)2	H(CCC)	C(CC[3x6]HH)(CCH)(H)	C(C[3x6]C[5,6,6]C[6,6]2)(CCH)(H)2	H(CCC)	118.6725	0.031	4	118.6725	0.001	4	116.7928	2.333	18	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:	C(CC[3x6]HH)(CCH)(H)	C(C[3x6]C[6,6]3)(CCH)(H)2	H(CCC)	C(CC[3x6]HH)(CCH)(H)	C(C[3x6]C[6,6]3)(CCH)(H)2	H(CCC)	112.6890	0.000	1	112.6890	0.000	1	116.7928	2.333	18	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[3x6]-4:C-3:H-1:H-1:	C-3:	C(CC[3x6]HH)(CHH)(H)	C(C[3x6]C[3x6]C[6,6]2)(CCH)(H)2	H(CCC)	C(CC[3x6]HH)(CHH)(H)	C(C[3x6]C[3x6]C[6,6]2)(CCH)(H)2	H(CCC)	118.2160	0.000	1	118.2160	0.000	1	116.7928	2.333	18	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4,5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[4,5,6]HH)(CHH)(H)	C(C[4,5,6]C[4,5,5,6]C[4,5,6]C[5,6])(CCH)(H)2	H(CCC)	C(CC[4,5,6]HH)(CHH)(H)	C(C[4,5,6]C[4,5,5,6]C[4,5,6]C[5,6])(CCH)(H)2	H(CCC)	116.7915	0.460	2	116.7915	0.212	2	116.7915	0.212	2	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4,5]-4:C-3:H-1:H-1:	C-3:	C(CC[4,5]HH)(CHH)(H)	C(C[4,5]C[4,5]C[4]C[5])(CCH)(H)2	H(CCC)	C(CC[4,5]HH)(CHH)(H)	C(C[4,5]C[4,5]C[4]C[5])(CCH)(H)2	H(CCC)	117.2010	0.000	1	117.2010	0.000	1	117.2010	0.000	1	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4,6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[4,6,6]HH)(CHH)(H)	C(C[4,6,6]C[4,6]2C[6,6])(CCH)(H)2	H(CCC)	C(CC[4,6,6]HH)(CHH)(H)	C(C[4,6,6]C[4,6]2C[6,6])(CCH)(H)2	H(CCC)	117.2650	0.676	2	117.2650	0.457	2	117.2650	0.457	2	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(CCH)(H)	C(C[4]C[4,4]C[4]H)(CCH)(H)2	H(CCC)	C(CC[4]HH)(CCH)(H)	C(C[4]C[4,4]C[4]H)(CCH)(H)2	H(CCC)	118.4030	2.369	2	118.4030	5.611	2	116.4304	6.567	7	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(CCH)(H)	C(C[4]C[6a]N[4]2)(CCH)(H)2	H(CCC)	C(CC[4]HH)(CCH)(H)	C(C[4]C[6a]N[4]2)(CCH)(H)2	H(CCC)	111.9180	0.000	1	111.9180	0.000	1	116.4304	6.567	7	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(CC[6]H)(H)	C(C[4]C[4,6]C[4]H)(CCH)(H)2	H(CCC)	C(CC[4]HH)(CC[6]H)(H)	C(C[4]C[4,6]C[4]H)(CCH)(H)2	H(CCC)	114.5670	0.000	1	114.5670	0.000	1	116.4304	6.567	7	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(CHH)(H)	C(C[4]C[4]2C)(CCH)(H)2	H(CCC)	C(CC[4]HH)(CHH)(H)	C(C[4]C[4]2C)(CCH)(H)2	H(CCC)	117.0620	0.126	2	117.0620	0.016	2	116.4304	6.567	7	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[4]-4:C-3:H-1:H-1:	C-3:	C(CC[4]HH)(CHH)(H)	C(C[4]C[4]2H)(CCH)(H)2	H(CCC)	C(CC[4]HH)(CHH)(H)	C(C[4]C[4]2H)(CCH)(H)2	H(CCC)	117.5980	0.000	1	117.5980	0.000	1	116.4304	6.567	7	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5,6]HH)(CCC)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	H(CCC)	C(CC[5,5,6]HH)(CCC)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	H(CCC)	116.5420	0.000	1	116.5420	0.000	1	117.6278	0.202	11	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	H(CCC)	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	H(CCC)	117.9253	0.253	4	117.9253	0.064	4	117.6278	0.202	11	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	H(CCC)	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	H(CCC)	117.4265	0.148	2	117.4265	0.022	2	117.6278	0.202	11	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	H(CCC)	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	H(CCC)	117.7025	0.242	4	117.7025	0.058	4	117.6278	0.202	11	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(CCC)(H)	C(C[5,5]C[5,5]C[5]2)(CCH)(H)2	H(CCC)	C(CC[5,5]HH)(CCC)(H)	C(C[5,5]C[5,5]C[5]2)(CCH)(H)2	H(CCC)	115.9630	0.000	1	115.9630	0.000	1	117.0160	1.005	8	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	H(CCC)	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	H(CCC)	117.4330	0.000	1	117.4330	0.000	1	117.0160	1.005	8	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	H(CCC)	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	H(CCC)	116.3865	1.824	2	116.3865	3.326	2	117.0160	1.005	8	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	H(CCC)	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	H(CCC)	117.6700	0.000	1	117.6700	0.000	1	117.0160	1.005	8	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,5]-4:C-3:H-1:H-1:	C-3:	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	H(CCC)	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	H(CCC)	117.4297	0.587	3	117.4297	0.345	3	117.0160	1.005	8	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(CCH)(H)2	H(CCC)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(CCH)(H)2	H(CCC)	116.3920	0.000	1	116.3920	0.000	1	116.8680	0.371	16	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	H(CCC)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	H(CCC)	116.6080	0.442	9	116.6080	0.195	9	116.8680	0.371	16	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	H(CCC)	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	H(CCC)	117.2053	0.686	3	117.2053	0.470	3	116.8680	0.371	16	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CCH)(H)2	H(CCC)	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CCH)(H)2	H(CCC)	118.1830	0.000	1	118.1830	0.000	1	116.8680	0.371	16	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6,6]HH)(CHH)(H)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCH)(H)2	H(CCC)	C(CC[5,6,6]HH)(CHH)(H)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCH)(H)2	H(CCC)	117.1125	0.213	2	117.1125	0.045	2	116.8680	0.371	16	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	H(CCC)	116.1830	0.000	1	116.1830	0.000	1	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CCC)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CCC)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	H(CCC)	116.5190	0.337	2	116.5190	0.113	2	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CCH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CCH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	H(CCC)	119.0805	0.786	2	119.0805	0.617	2	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CCH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CCH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	H(CCC)	118.0300	0.000	1	118.0300	0.000	1	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	H(CCC)	117.9020	0.000	1	117.9020	0.000	1	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	H(CCC)	117.1496	0.236	7	117.1496	0.055	7	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	H(CCC)	118.9870	0.000	1	118.9870	0.000	1	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6,6]C[5,6a]C[6])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6,6]C[5,6a]C[6])(CCH)(H)2	H(CCC)	117.6860	0.000	1	117.6860	0.000	1	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	H(CCC)	117.5532	0.454	5	117.5532	0.206	5	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[6]O[5])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[6]O[5])(CCH)(H)2	H(CCC)	116.9680	0.000	1	116.9680	0.000	1	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	H(CCC)	117.2386	0.793	7	117.2386	0.630	7	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	H(CCC)	117.9700	0.000	1	117.9700	0.000	1	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:H-1:H-1:	C-3:	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	H(CCC)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	H(CCC)	117.6680	0.516	3	117.6680	0.266	3	117.4670	0.608	33	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:F-1:H-1:	C-3:	C(CC[5]FH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(F)(H)	H(CCC)	C(CC[5]FH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(F)(H)	H(CCC)	117.6135	0.209	2	117.6135	0.044	2	117.6135	0.044	2	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	H(CCC)	117.2260	0.000	1	117.2260	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	H(CCC)	115.5033	0.180	3	115.5033	0.032	3	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	H(CCC)	116.6190	0.000	1	116.6190	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	H(CCC)	116.7120	0.000	1	116.7120	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	H(CCC)	116.4170	0.000	1	116.4170	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	H(CCC)	115.4826	0.615	7	115.4826	0.378	7	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	H(CCC)	116.8400	1.958	3	116.8400	3.833	3	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	H(CCC)	116.1433	0.332	3	116.1433	0.110	3	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2O)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2O)(CCH)(H)2	H(CCC)	116.5590	0.000	1	116.5590	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	H(CCC)	115.9205	0.941	2	115.9205	0.886	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,5,6]O[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,5,6]O[5]H)(CCH)(H)2	H(CCC)	117.8500	0.000	1	117.8500	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,5]C[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,5]C[5]C)(CCH)(H)2	H(CCC)	118.1580	0.000	1	118.1580	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]2Fe)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]2Fe)(CCH)(H)2	H(CCC)	117.2568	0.162	4	117.2568	0.026	4	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	H(CCC)	112.0940	0.000	1	112.0940	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	H(CCC)	114.2360	0.000	1	114.2360	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	H(CCC)	115.1753	1.516	4	115.1753	2.298	4	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	H(CCC)	117.7482	0.529	13	117.7482	0.279	13	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	H(CCC)	117.0300	0.000	1	117.0300	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	H(CCC)	117.2010	0.854	13	117.2010	0.728	13	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	H(CCC)	118.0692	0.153	4	118.0692	0.023	4	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	H(CCC)	115.7927	2.309	9	115.7927	5.333	9	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Ni)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Ni)(CCH)(H)2	H(CCC)	117.2853	0.336	4	117.2853	0.113	4	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2O)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2O)(CCH)(H)2	H(CCC)	118.3500	0.000	1	118.3500	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Ru)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Ru)(CCH)(H)2	H(CCC)	117.7140	0.000	1	117.7140	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Zr)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2Zr)(CCH)(H)2	H(CCC)	117.8925	0.206	2	117.8925	0.042	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	H(CCC)	118.0050	0.000	1	118.0050	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	H(CCC)	115.1835	1.436	2	115.1835	2.062	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	H(CCC)	118.3310	1.021	2	118.3310	1.043	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	H(CCC)	116.4121	1.794	7	116.4121	3.220	7	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]O)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]O)(CCH)(H)2	H(CCC)	116.4535	0.015	2	116.4535	0.000	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCH)(H)	C(C[5]C[6a]C[5]O[5])(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCH)(H)	C(C[5]C[6a]C[5]O[5])(CCH)(H)2	H(CCC)	112.7230	0.000	1	112.7230	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(H)2	H(CCC)	115.2970	0.000	1	115.2970	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CCO)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CCO)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	H(CCC)	114.6510	0.000	1	114.6510	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[5]2)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[5]2)(H)	C(C[5]C[5]2Fe)(CCH)(H)2	H(CCC)	110.4920	0.000	1	110.4920	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5,5]C[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5,5]C[5]H)(CCH)(H)2	H(CCC)	115.3245	1.886	2	115.3245	3.556	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	H(CCC)	115.2984	1.609	5	115.2984	2.589	5	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[5a]H)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[5a]H)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	H(CCC)	117.3290	0.000	1	117.3290	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]2)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[6a]2)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	H(CCC)	117.4930	0.402	2	117.4930	0.161	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]B)(H)	C(C[5]C[5,6a]2C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[6a]B)(H)	C(C[5]C[5,6a]2C)(CCH)(H)2	H(CCC)	116.2643	1.841	4	116.2643	3.388	4	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]H)(CCH)(H)2	H(CCC)	115.0125	1.850	2	115.0125	3.424	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CCH)(H)2	H(CCC)	117.9345	0.254	2	117.9345	0.064	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]2Ru)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]2Ru)(CCH)(H)2	H(CCC)	118.2610	0.000	1	118.2610	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	H(CCC)	118.6400	0.000	1	118.6400	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	H(CCC)	118.3540	0.000	1	118.3540	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	H(CCC)	117.0770	1.918	4	117.0770	3.679	4	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[6a]N[5]O[5])(CCH)(H)2	H(CCC)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[6a]N[5]O[5])(CCH)(H)2	H(CCC)	117.7640	0.000	1	117.7640	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[3x5,6]N[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[3x5,6]N[5]H)(CCH)(H)2	H(CCC)	117.9520	0.000	1	117.9520	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	H(CCC)	117.4440	0.024	2	117.4440	0.001	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5,6]S[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5,6]S[5]H)(CCH)(H)2	H(CCC)	117.6350	0.209	2	117.6350	0.044	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5]C[5]O)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5]C[5]O)(CCH)(H)2	H(CCC)	117.4225	0.465	2	117.4225	0.216	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5]N[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5]N[5]C)(CCH)(H)2	H(CCC)	117.3820	0.000	2	117.3820	0.000	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]C)(CCH)(H)2	H(CCC)	117.4623	0.552	3	117.4623	0.304	3	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	H(CCC)	117.4980	0.000	1	117.4980	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	H(CCC)	117.7990	0.000	1	117.7990	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]O[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]O[5]C)(CCH)(H)2	H(CCC)	116.6630	0.000	1	116.6630	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]2O)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]2O)(CCH)(H)2	H(CCC)	117.5255	0.770	2	117.5255	0.593	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,5]H)(CCH)(H)2	H(CCC)	116.8510	0.000	1	116.8510	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	H(CCC)	117.9455	0.261	2	117.9455	0.068	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	H(CCC)	117.2796	0.685	7	117.2796	0.469	7	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	H(CCC)	117.0610	1.345	2	117.0610	1.809	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	H(CCC)	117.2335	0.380	2	117.2335	0.144	2	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	H(CCC)	117.5620	0.000	1	117.5620	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]N[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]N[5]H)(CCH)(H)2	H(CCC)	118.0780	0.000	1	118.0780	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	H(CCC)	116.8807	0.576	6	116.8807	0.332	6	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2H)(CCH)(H)2	H(CCC)	116.4142	1.591	5	116.4142	2.531	5	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2N)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2N)(CCH)(H)2	H(CCC)	118.2320	0.000	1	118.2320	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2O)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2O)(CCH)(H)2	H(CCC)	117.4650	0.561	4	117.4650	0.314	4	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2Zr)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2Zr)(CCH)(H)2	H(CCC)	116.4427	0.726	3	116.4427	0.528	3	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	H(CCC)	117.5800	0.745	3	117.5800	0.555	3	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	H(CCC)	116.5435	1.339	6	116.5435	1.793	6	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	H(CCC)	116.9240	0.000	1	116.9240	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	H(CCC)	117.0386	1.736	5	117.0386	3.014	5	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5a]N[5]2)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5a]N[5]2)(CCH)(H)2	H(CCC)	116.7880	0.000	1	116.7880	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]C[5a]N[5]S[5])(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5a]N[5]S[5])(CCH)(H)2	H(CCC)	117.5760	0.000	1	117.5760	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHH)(H)	C(C[5]N[5,5]C[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHH)(H)	C(C[5]N[5,5]C[5]H)(CCH)(H)2	H(CCC)	117.3200	0.000	1	117.3200	0.000	1	116.7888	2.104	197	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CCC)(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CCC)(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	H(CCC)	116.1764	0.594	25	116.1764	0.353	25	116.8552	1.258	48	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]C[5a])(CCH)(H)2	H(CCC)	117.6370	0.699	2	117.6370	0.488	2	116.8552	1.258	48	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]C[6a])(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CCH)(H)	C(C[6,6]C[3x6]C[6,6]C[6a])(CCH)(H)2	H(CCC)	117.6685	0.658	2	117.6685	0.433	2	116.8552	1.258	48	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]2O)(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]2O)(CCH)(H)2	H(CCC)	119.1900	1.141	4	119.1900	1.302	4	116.8552	1.258	48	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]C[6,6]C)(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]C[6,6]C)(CCH)(H)2	H(CCC)	117.4720	0.000	2	117.4720	0.000	2	116.8552	1.258	48	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]C[6,6]O)(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[3x6]C[6,6]O)(CCH)(H)2	H(CCC)	117.6850	0.000	1	117.6850	0.000	1	116.8552	1.258	48	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[5,6,6]C[6]2)(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[5,6,6]C[6]2)(CCH)(H)2	H(CCC)	117.3335	0.443	2	117.3335	0.197	2	116.8552	1.258	48	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]2H)(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]2H)(CCH)(H)2	H(CCC)	116.7620	1.375	4	116.7620	1.890	4	116.8552	1.258	48	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]2O)(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]2O)(CCH)(H)2	H(CCC)	117.1995	0.250	2	117.1995	0.062	2	116.8552	1.258	48	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CHH)(H)	C(C[6,6]C[6,6]C[6]2)(CCH)(H)2	H(CCC)	117.1310	0.719	4	117.1310	0.516	4	116.8552	1.258	48	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:Cl-1:H-1:	C-3:	C(CC[6]ClH)(CC[6]H)(H)	C(C[6]C[6,6]C[6]H)(CCH)(Cl)(H)	H(CCC)	C(CC[6]ClH)(CC[6]H)(H)	C(C[6]C[6,6]C[6]H)(CCH)(Cl)(H)	H(CCC)	115.8080	0.000	1	115.8080	0.000	1	115.8080	0.000	1	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:F-1:H-1:	C-3:	C(CC[6]FH)(CHH)(H)	C(C[6]C[6]2H)(CCH)(F)(H)	H(CCC)	C(CC[6]FH)(CHH)(H)	C(C[6]C[6]2H)(CCH)(F)(H)	H(CCC)	118.6015	0.194	2	118.6015	0.038	2	118.3647	0.187	3	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:F-1:H-1:	C-3:	C(CC[6]FH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCH)(F)(H)	H(CCC)	C(CC[6]FH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCH)(F)(H)	H(CCC)	117.8910	0.000	1	117.8910	0.000	1	118.3647	0.187	3	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CBr2)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CBr2)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	116.3590	0.000	1	116.3590	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	H(CCC)	117.1995	2.929	4	117.1995	8.577	4	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	H(CCC)	116.2535	0.067	4	116.2535	0.005	4	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	H(CCC)	116.7253	1.439	3	116.7253	2.070	3	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]C[6,6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]C[6,6]C)(CCH)(H)2	H(CCC)	114.4855	0.381	2	114.4855	0.145	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	H(CCC)	115.7250	0.000	1	115.7250	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	H(CCC)	114.7450	1.725	2	114.7450	2.977	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2C)(CCH)(H)2	H(CCC)	116.1031	0.744	16	116.1031	0.553	16	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCC)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	116.0470	0.500	33	116.0470	0.250	33	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]C)(CCH)(H)2	H(CCC)	114.6890	0.000	1	114.6890	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	H(CCC)	113.8320	0.226	2	113.8320	0.051	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[5a,6]C[5,6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[5a,6]C[5,6]H)(CCH)(H)2	H(CCC)	116.5255	0.653	4	116.5255	0.427	4	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	H(CCC)	117.7520	0.000	1	117.7520	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	H(CCC)	117.7040	0.000	1	117.7040	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2C)(CCH)(H)2	H(CCC)	116.8820	0.000	1	116.8820	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	112.8023	8.258	3	112.8023	68.198	3	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2O)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]2O)(CCH)(H)2	H(CCC)	117.8150	0.000	1	117.8150	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)2	H(CCC)	108.3655	0.800	2	108.3655	0.640	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6]C)(CCH)(H)2	H(CCC)	118.1933	0.658	3	118.1933	0.433	3	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)2	H(CCC)	116.2620	0.000	1	116.2620	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[5]H)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CC[5]H)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	114.9610	0.000	1	114.9610	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[6]C)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CC[6]C)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	H(CCC)	114.5840	0.000	1	114.5840	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[6a]2)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CC[6a]2)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	H(CCC)	116.4650	0.000	1	116.4650	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[6a]C)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CC[6a]C)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	H(CCC)	115.8077	0.243	3	115.8077	0.059	3	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[6a]C)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CC[6a]C)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	116.6100	0.000	1	116.6100	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	H(CCC)	118.6690	0.000	1	118.6690	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2C)(CCH)(H)2	H(CCC)	118.3160	0.037	2	118.3160	0.001	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2N)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2N)(CCH)(H)2	H(CCC)	117.5180	1.186	3	117.5180	1.407	3	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2O)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CC[6a]H)(H)	C(C[6]C[6]2O)(CCH)(H)2	H(CCC)	118.5870	0.000	1	118.5870	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[3x6]C[6]O)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[3x6]C[6]O)(CCH)(H)2	H(CCC)	114.3370	0.000	1	114.3370	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6]C)(CCH)(H)2	H(CCC)	115.6197	4.263	4	115.6197	18.170	4	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(H)2	H(CCC)	115.7590	1.863	2	115.7590	3.469	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6a]C[6])(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]C[6a]C[6])(CCH)(H)2	H(CCC)	117.7425	0.549	4	117.7425	0.301	4	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]O[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[5,6]O[6]H)(CCH)(H)2	H(CCC)	111.6080	0.000	1	111.6080	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5]C[6]2)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[5]C[6]2)(CCH)(H)2	H(CCC)	117.8760	0.000	1	117.8760	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[5]C[6]N[6])(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[5]C[6]N[6])(CCH)(H)2	H(CCC)	115.7805	1.911	2	115.7805	3.653	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]C[6]C)(CCH)(H)2	H(CCC)	117.6455	0.356	2	117.6455	0.127	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]C[6]H)(CCH)(H)2	H(CCC)	116.3410	0.000	1	116.3410	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]N[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]N[6]H)(CCH)(H)2	H(CCC)	117.2380	0.000	1	117.2380	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]N[6]O)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6]N[6]O)(CCH)(H)2	H(CCC)	116.2790	1.987	2	116.2790	3.948	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]2C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]2C)(CCH)(H)2	H(CCC)	118.1550	0.000	1	118.1550	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]2O)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]2O)(CCH)(H)2	H(CCC)	117.8230	0.000	1	117.8230	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[5,6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[5,6]C)(CCH)(H)2	H(CCC)	117.6660	0.000	1	117.6660	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[5]C[6])(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[5]C[6])(CCH)(H)2	H(CCC)	115.3890	0.000	1	115.3890	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]C)(CCH)(H)2	H(CCC)	118.0263	0.112	3	118.0263	0.013	3	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(H)2	H(CCC)	117.3530	0.331	2	117.3530	0.110	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6]O)(CCH)(H)2	H(CCC)	117.5510	0.000	1	117.5510	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6a]C[6])(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]C[6a]C[6])(CCH)(H)2	H(CCC)	117.9970	0.000	1	117.9970	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6,6a]N[6]H)(CCH)(H)2	H(CCC)	117.1640	0.000	1	117.1640	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2C)(CCH)(H)2	H(CCC)	117.4185	4.116	17	117.4185	16.941	17	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2H)(CCH)(H)2	H(CCC)	117.0084	1.749	16	117.0084	3.058	16	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2N)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2N)(CCH)(H)2	H(CCC)	121.8870	0.000	1	121.8870	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2O)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2O)(CCH)(H)2	H(CCC)	117.0875	1.282	4	117.0875	1.643	4	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2S)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]2S)(CCH)(H)2	H(CCC)	114.2980	4.574	2	114.2980	20.918	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]3)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]3)(CCH)(H)2	H(CCC)	117.4380	0.000	1	117.4380	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]N[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]N[6]C)(CCH)(H)2	H(CCC)	117.8283	0.407	3	117.8283	0.166	3	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]N[6]H)(CCH)(H)2	H(CCC)	116.9363	1.042	7	116.9363	1.086	7	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]O[6]C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]O[6]C)(CCH)(H)2	H(CCC)	116.5925	1.486	4	116.5925	2.209	4	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCH)(H)2	H(CCC)	116.1675	2.123	6	116.1675	4.509	6	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]S[6]H)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6]S[6]H)(CCH)(H)2	H(CCC)	117.1370	0.000	1	117.1370	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]C[6a]C[6]2)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]C[6a]C[6]2)(CCH)(H)2	H(CCC)	117.7825	0.073	2	117.7825	0.005	2	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:H-1:H-1:	C-3:	C(CC[6]HH)(CHH)(H)	C(C[6]S[6]2C)(CCH)(H)2	H(CCC)	C(CC[6]HH)(CHH)(H)	C(C[6]S[6]2C)(CCH)(H)2	H(CCC)	117.6720	0.000	1	117.6720	0.000	1	116.4920	5.231	198	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Ge-4:C-3:H-1:H-1:	C-3:	C(CGeHH)(CFF)(H)	C(GeC[6a]3)(CCH)(H)2	H(CCC)	C(CGeHH)(CFF)(H)	C(GeC[6a]3)(CCH)(H)2	H(CCC)	117.1560	0.000	1	117.1560	0.000	1	117.1560	0.000	1	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CCC)(H)	C(NCCH)(CCH)(H)2	H(CCC)	C(CHHN)(CCC)(H)	C(NCCH)(CCH)(H)2	H(CCC)	117.4140	0.000	1	117.4140	0.000	1	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CCC)(H)	C(NCHH)(CCH)(H)2	H(CCC)	C(CHHN)(CCC)(H)	C(NCHH)(CCH)(H)2	H(CCC)	114.8620	0.000	1	114.8620	0.000	1	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CCC)(H)	C(NH3)(CCH)(H)2	H(CCC)	C(CHHN)(CCC)(H)	C(NH3)(CCH)(H)2	H(CCC)	116.6240	0.000	1	116.6240	0.000	1	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(NC3)(CCH)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(NC3)(CCH)(H)2	H(CCC)	116.4653	7.685	6	116.4653	59.062	6	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CCH)(H)	C(NOsHH)(CCH)(H)2	H(CCC)	C(CHHN)(CCH)(H)	C(NOsHH)(CCH)(H)2	H(CCC)	117.2785	0.228	2	117.2785	0.052	2	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NB[5]HH)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NB[5]HH)(CCH)(H)2	H(CCC)	118.0650	0.000	1	118.0650	0.000	1	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NC3)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NC3)(CCH)(H)2	H(CCC)	117.5012	8.267	4	117.5012	68.341	4	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NCCH)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NCCH)(CCH)(H)2	H(CCC)	117.5494	1.243	8	117.5494	1.546	8	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NCCN)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NCCN)(CCH)(H)2	H(CCC)	118.1530	0.049	3	118.1530	0.002	3	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NCHH)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NCHH)(CCH)(H)2	H(CCC)	118.3827	0.460	3	118.3827	0.212	3	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NH3)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NH3)(CCH)(H)2	H(CCC)	114.5503	2.042	3	114.5503	4.170	3	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NMoCC)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NMoCC)(CCH)(H)2	H(CCC)	117.6100	0.000	1	117.6100	0.000	1	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NReCC)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NReCC)(CCH)(H)2	H(CCC)	118.7810	0.000	1	118.7810	0.000	1	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(CHH)(H)	C(NRuHH)(CCH)(H)2	H(CCC)	C(CHHN)(CHH)(H)	C(NRuHH)(CCH)(H)2	H(CCC)	118.0860	0.000	1	118.0860	0.000	1	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(COsH)(H)	C(NOsHH)(CCH)(H)2	H(CCC)	C(CHHN)(COsH)(H)	C(NOsHH)(CCH)(H)2	H(CCC)	118.3100	0.000	1	118.3100	0.000	1	117.2097	15.662	37	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[3x6]-4:C-3:H-1:H-1:	C-3:	C(CN[3x6]HH)(CHH)(H)	C(N[3x6]C[6,6]3)(CCH)(H)2	H(CCC)	C(CN[3x6]HH)(CHH)(H)	C(N[3x6]C[6,6]3)(CCH)(H)2	H(CCC)	118.4330	0.000	1	118.4330	0.000	1	118.4330	0.000	1	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[5]-4:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2C)(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2C)(CCH)(H)2	H(CCC)	119.2700	0.000	1	119.2700	0.000	1	118.8705	0.319	2	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[5]-4:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2C[6])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CHH)(H)	C(N[5]C[5]2C[6])(CCH)(H)2	H(CCC)	118.4710	0.000	1	118.4710	0.000	1	118.8705	0.319	2	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CCC)(H)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	H(CCC)	114.7650	0.000	1	114.7650	0.000	1	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2C)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2C)(CCH)(H)2	H(CCC)	116.3510	0.000	1	116.3510	0.000	1	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2N)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CCC)(H)	C(N[6]C[6]2N)(CCH)(H)2	H(CCC)	114.7740	0.000	1	114.7740	0.000	1	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2C)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2C)(CCH)(H)2	H(CCC)	118.7720	0.000	1	118.7720	0.000	1	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2H)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CC[6a]H)(H)	C(N[6]C[6]2H)(CCH)(H)2	H(CCC)	118.2128	0.791	9	118.2128	0.626	9	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6,6]C[6]H)(CCH)(H)2	H(CCC)	118.6940	0.000	1	118.6940	0.000	1	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2C)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2C)(CCH)(H)2	H(CCC)	117.5127	3.333	4	117.5127	11.111	4	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2Cu)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2Cu)(CCH)(H)2	H(CCC)	118.2030	0.109	2	118.2030	0.012	2	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2H)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2H)(CCH)(H)2	H(CCC)	118.1690	0.563	2	118.1690	0.317	2	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2N)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2N)(CCH)(H)2	H(CCC)	118.0750	0.000	1	118.0750	0.000	1	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	N[6]-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2Pd)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CHH)(H)	C(N[6]C[6]2Pd)(CCH)(H)2	H(CCC)	117.7500	0.000	1	117.7500	0.000	1	117.7455	2.754	24	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CCH)(H)	C(PC[6a]2Co)(CCH)(H)2	H(CCC)	C(CHHP)(CCH)(H)	C(PC[6a]2Co)(CCH)(H)2	H(CCC)	116.7680	0.000	1	116.7680	0.000	1	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CCH)(H)	C(POOW)(CCH)(H)2	H(CCC)	C(CHHP)(CCH)(H)	C(POOW)(CCH)(H)2	H(CCC)	118.9285	0.675	2	118.9285	0.456	2	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CCoH)(H)	C(PC[6a]2Co)(CCH)(H)2	H(CCC)	C(CHHP)(CCoH)(H)	C(PC[6a]2Co)(CCH)(H)2	H(CCC)	120.0240	0.000	1	120.0240	0.000	1	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PBrCW)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PBrCW)(CCH)(H)2	H(CCC)	118.4650	0.000	1	118.4650	0.000	1	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PC3)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PC3)(CCH)(H)2	H(CCC)	114.7610	6.481	3	114.7610	41.997	3	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PCFW)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PCFW)(CCH)(H)2	H(CCC)	116.7430	0.000	1	116.7430	0.000	1	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PC[3x6]PdC)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PC[3x6]PdC)(CCH)(H)2	H(CCC)	117.9650	0.000	1	117.9650	0.000	1	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PC[5a]C[5]W)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PC[5a]C[5]W)(CCH)(H)2	H(CCC)	118.3490	0.000	1	118.3490	0.000	1	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PC[6a]2Cu)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PC[6a]2Cu)(CCH)(H)2	H(CCC)	119.1690	0.000	1	119.1690	0.000	1	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PC[6a]2Ni)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PC[6a]2Ni)(CCH)(H)2	H(CCC)	113.7580	0.000	1	113.7580	0.000	1	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PC[6a]2Pt)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PC[6a]2Pt)(CCH)(H)2	H(CCC)	117.6180	0.358	2	117.6180	0.128	2	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PC[6a]RuC)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PC[6a]RuC)(CCH)(H)2	H(CCC)	117.5900	0.346	2	117.5900	0.120	2	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PClCW)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PClCW)(CCH)(H)2	H(CCC)	118.1670	0.000	1	118.1670	0.000	1	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PFeCC)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PFeCC)(CCH)(H)2	H(CCC)	117.5970	0.294	2	117.5970	0.087	2	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PNiCC)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PNiCC)(CCH)(H)2	H(CCC)	117.6115	0.049	2	117.6115	0.002	2	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PPtCC)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PPtCC)(CCH)(H)2	H(CCC)	117.3750	0.000	1	117.3750	0.000	1	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(CHH)(H)	C(PRhCC)(CCH)(H)2	H(CCC)	C(CHHP)(CHH)(H)	C(PRhCC)(CCH)(H)2	H(CCC)	117.6140	0.768	3	117.6140	0.590	3	117.4076	5.562	26	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P[4]-4:C-3:H-1:H-1:	C-3:	C(CP[4]HH)(CHH)(H)	C(P[4]C[6a]C[4]2)(CCH)(H)2	H(CCC)	C(CP[4]HH)(CHH)(H)	C(P[4]C[6a]C[4]2)(CCH)(H)2	H(CCC)	117.4130	0.000	1	117.4130	0.000	1	117.4130	0.000	1	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	P[6]-4:C-3:H-1:H-1:	C-3:	C(CP[6]HH)(CC[6]H)(H)	C(P[6]C[6,6]O[6]W)(CCH)(H)2	H(CCC)	C(CP[6]HH)(CC[6]H)(H)	C(P[6]C[6,6]O[6]W)(CCH)(H)2	H(CCC)	114.8480	0.000	1	114.8480	0.000	1	114.8480	0.000	1	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	S-4:C-3:Cl-1:Cl-1:	C-3:	C(CCl2S)(CHH)(H)	C(SC[6a]OO)(CCH)(Cl)2	H(CCC)	C(CCl2S)(CHH)(H)	C(SC[6a]OO)(CCH)(Cl)2	H(CCC)	117.3775	0.030	2	117.3775	0.001	2	117.3775	0.001	2	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(CCC)(H)	C(SC[5a]OO)(CCH)(H)2	H(CCC)	C(CHHS)(CCC)(H)	C(SC[5a]OO)(CCH)(H)2	H(CCC)	116.4660	0.050	4	116.4660	0.002	4	117.1267	1.355	7	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(CCH)(H)	C(SO3)(CCH)(H)2	H(CCC)	C(CHHS)(CCH)(H)	C(SO3)(CCH)(H)2	H(CCC)	119.3950	0.000	1	119.3950	0.000	1	117.1267	1.355	7	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(SCOO)(CCH)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(SCOO)(CCH)(H)2	H(CCC)	116.5530	0.000	1	116.5530	0.000	1	117.1267	1.355	7	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	S-4:C-3:H-1:H-1:	C-3:	C(CHHS)(CHH)(H)	C(SO3)(CCH)(H)2	H(CCC)	C(CHHS)(CHH)(H)	C(SO3)(CCH)(H)2	H(CCC)	118.0750	0.000	1	118.0750	0.000	1	117.1267	1.355	7	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:	C(CSiHH)(CCH)(H)	C(SiC[3x3,4,3x5,14x6]CC)(CCH)(H)2	H(CCC)	C(CSiHH)(CCH)(H)	C(SiC[3x3,4,3x5,14x6]CC)(CCH)(H)2	H(CCC)	117.6460	0.000	1	117.6460	0.000	1	116.6363	1.224	15	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:	C(CSiHH)(CCH)(H)	C(SiC[5]CC)(CCH)(H)2	H(CCC)	C(CSiHH)(CCH)(H)	C(SiC[5]CC)(CCH)(H)2	H(CCC)	116.2912	1.773	5	116.2912	3.145	5	116.6363	1.224	15	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:	C(CSiHH)(CHH)(H)	C(SiC[5]CC)(CCH)(H)2	H(CCC)	C(CSiHH)(CHH)(H)	C(SiC[5]CC)(CCH)(H)2	H(CCC)	116.5593	0.329	3	116.5593	0.108	3	116.6363	1.224	15	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:	C(CSiHH)(CHH)(H)	C(SiC[5x3,5x5,20x6]CC)(CCH)(H)2	H(CCC)	C(CSiHH)(CHH)(H)	C(SiC[5x3,5x5,20x6]CC)(CCH)(H)2	H(CCC)	117.0870	0.000	1	117.0870	0.000	1	116.6363	1.224	15	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:	C(CSiHH)(CHH)(H)	C(SiC[6a]2C)(CCH)(H)2	H(CCC)	C(CSiHH)(CHH)(H)	C(SiC[6a]2C)(CCH)(H)2	H(CCC)	117.0010	0.205	3	117.0010	0.042	3	116.6363	1.224	15	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:	C(CSiHH)(CHH)(H)	C(SiC[6a]3)(CCH)(H)2	H(CCC)	C(CSiHH)(CHH)(H)	C(SiC[6a]3)(CCH)(H)2	H(CCC)	117.2980	0.000	1	117.2980	0.000	1	116.6363	1.224	15	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Si-4:C-3:H-1:H-1:	C-3:	C(CSiHH)(CHH)(H)	C(SiC[6a]FF)(CCH)(H)2	H(CCC)	C(CSiHH)(CHH)(H)	C(SiC[6a]FF)(CCH)(H)2	H(CCC)	115.3770	0.000	1	115.3770	0.000	1	116.6363	1.224	15	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Si[4]-4:C-3:H-1:H-1:	C-3:	C(CSi[4]HH)(CCH)(H)	C(Si[4]N[4]2N)(CCH)(H)2	H(CCC)	C(CSi[4]HH)(CCH)(H)	C(Si[4]N[4]2N)(CCH)(H)2	H(CCC)	113.9780	0.000	1	113.9780	0.000	1	113.9780	0.000	1	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:C-3:H-1:	Si[6]-4:C-3:H-1:H-1:	C-3:	C(CSi[6]HH)(CHH)(H)	C(Si[6]Si[6]2C)(CCH)(H)2	H(CCC)	C(CSi[6]HH)(CHH)(H)	C(Si[6]Si[6]2C)(CCH)(H)2	H(CCC)	116.9395	0.170	6	116.9395	0.029	6	116.9395	0.029	6	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCC)(H)	C(CHHN)(CHN)(H)2	H(CCN)	C(CCHH)(NCC)(H)	C(CHHN)(CHN)(H)2	H(CCN)	115.8840	0.000	1	115.8840	0.000	1	117.2853	50.724	12	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCO)(H)	C(CCCH)(CHN)(H)2	H(CCN)	C(CCHH)(NCO)(H)	C(CCCH)(CHN)(H)2	H(CCN)	118.8660	0.000	1	118.8660	0.000	1	117.2853	50.724	12	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCoO)(H)	C(CCHH)(CHN)(H)2	H(CCN)	C(CCHH)(NCoO)(H)	C(CCHH)(CHN)(H)2	H(CCN)	116.7885	0.538	4	116.7885	0.289	4	117.2853	50.724	12	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCuC)(H)	C(CCHH)(CHN)(H)2	H(CCN)	C(CCHH)(NCuC)(H)	C(CCHH)(CHN)(H)2	H(CCN)	124.7885	0.279	2	124.7885	0.078	2	117.2853	50.724	12	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NCuC)(H)	C(CHHN)(CHN)(H)2	H(CCN)	C(CCHH)(NCuC)(H)	C(CHHN)(CHN)(H)2	H(CCN)	97.3708	0.000	1	97.3708	0.000	1	117.2853	50.724	12	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NNiC)(H)	C(CHHN)(CHN)(H)2	H(CCN)	C(CCHH)(NNiC)(H)	C(CHHN)(CHN)(H)2	H(CCN)	123.7390	0.000	1	123.7390	0.000	1	117.2853	50.724	12	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NPtO)(H)	C(CH3)(CHN)(H)2	H(CCN)	C(CCHH)(NPtO)(H)	C(CH3)(CHN)(H)2	H(CCN)	117.4165	0.837	2	117.4165	0.700	2	117.2853	50.724	12	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NCC)(H)	C(NCHH)(CHN)(H)2	H(CCN)	C(CHHN)(NCC)(H)	C(NCHH)(CHN)(H)2	H(CCN)	104.3020	0.000	1	104.3020	0.000	1	116.5337	67.908	4	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NCoC)(H)	C(NCoHH)(CHN)(H)2	H(CCN)	C(CHHN)(NCoC)(H)	C(NCoHH)(CHN)(H)2	H(CCN)	120.7470	2.031	2	120.7470	4.124	2	116.5337	67.908	4	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NRuH)(H)	C(NRuCC)(CHN)(H)2	H(CCN)	C(CHHN)(NRuH)(H)	C(NRuCC)(CHN)(H)2	H(CCN)	120.3390	0.000	1	120.3390	0.000	1	116.5337	67.908	4	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(NCoC)(H)	C(PCoCC)(CHN)(H)2	H(CCN)	C(CHHP)(NCoC)(H)	C(PCoCC)(CHN)(H)2	H(CCN)	119.3395	0.028	2	119.3395	0.001	2	119.9768	0.575	31	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(NFeC)(H)	C(PC[6]2Fe)(CHN)(H)2	H(CCN)	C(CHHP)(NFeC)(H)	C(PC[6]2Fe)(CHN)(H)2	H(CCN)	119.6231	0.852	7	119.6231	0.725	7	119.9768	0.575	31	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(NFeC)(H)	C(PC[6a]2Fe)(CHN)(H)2	H(CCN)	C(CHHP)(NFeC)(H)	C(PC[6a]2Fe)(CHN)(H)2	H(CCN)	119.8995	0.608	14	119.8995	0.369	14	119.9768	0.575	31	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(NFeC)(H)	C(PFeCC)(CHN)(H)2	H(CCN)	C(CHHP)(NFeC)(H)	C(PFeCC)(CHN)(H)2	H(CCN)	120.0690	0.468	3	120.0690	0.219	3	119.9768	0.575	31	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(NNiC)(H)	C(PC[6]2Ni)(CHN)(H)2	H(CCN)	C(CHHP)(NNiC)(H)	C(PC[6]2Ni)(CHN)(H)2	H(CCN)	121.1298	0.425	4	121.1298	0.181	4	119.9768	0.575	31	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:N-3:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(NRuC)(H)	C(PRuCC)(CHN)(H)2	H(CCN)	C(CHHP)(NRuC)(H)	C(PRuCC)(CHN)(H)2	H(CCN)	119.9220	0.000	1	119.9220	0.000	1	119.9768	0.575	31	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:1:1:	3:	C-4:S-3:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(SRu2)(H)	C(CHHS)(CHS)(H)2	H(CCS)	C(CCHH)(SRu2)(H)	C(CHHS)(CHS)(H)2	H(CCS)	121.8150	0.000	1	121.8150	0.000	1	121.8150	0.000	1	116.7774	4.271	1690	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-2:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCHO)(CCH)(CC)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCHO)(CCH)(CC)(H)	H(CCC)	114.7920	0.000	1	114.7920	0.000	1	115.5123	1.370	3	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-2:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CHHO)(CCH)(CC)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CHHO)(CCH)(CC)(H)	H(CCC)	115.8725	1.401	2	115.8725	1.962	2	115.5123	1.370	3	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:Ge-2:H-1:	C-3:	C(CGeCH)(CCH)(H)	C(CCHH)(CCH)(GeN)(H)	H(CCC)	C(CGeCH)(CCH)(H)	C(CCHH)(CCH)(GeN)(H)	H(CCC)	119.1240	0.000	1	119.1240	0.000	1	119.1240	0.000	1	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(CCC)(H)	C(CCCH)(CCH)(NC)(H)	H(CCC)	C(CCHN)(CCC)(H)	C(CCCH)(CCH)(NC)(H)	H(CCC)	116.9230	0.000	1	116.9230	0.000	1	117.4910	0.315	3	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(NN)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(NN)(H)	H(CCC)	117.5050	0.000	1	117.5050	0.000	1	117.4910	0.315	3	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-2:H-1:	C-3:	C(CCHN)(CHS)(H)	C(CCHH)(CCH)(NN)(H)	H(CCC)	C(CCHN)(CHS)(H)	C(CCHH)(CCH)(NN)(H)	H(CCC)	118.0450	0.000	1	118.0450	0.000	1	117.4910	0.315	3	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCC)(H)	C(CCCH)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCC)(H)	C(CCCH)(CCH)(OC)(H)	H(CCC)	117.2220	0.079	2	117.2220	0.006	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OC)(H)	H(CCC)	116.5458	1.062	5	116.5458	1.128	5	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCC)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	115.9142	0.173	6	115.9142	0.030	6	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCC)(H)	C(CCHO)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCC)(H)	C(CCHO)(CCH)(OH)(H)	H(CCC)	115.6970	0.000	1	115.6970	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCC)(H)	C(CC[3]HH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCC)(H)	C(CC[3]HH)(CCH)(OH)(H)	H(CCC)	116.0840	0.000	1	116.0840	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCC)(H)	C(CC[5]HH)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCC)(H)	C(CC[5]HH)(CCH)(OC)(H)	H(CCC)	118.1330	0.000	1	118.1330	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCC)(H)	C(CC[6]HO)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCC)(H)	C(CC[6]HO)(CCH)(OC)(H)	H(CCC)	116.3910	0.000	1	116.3910	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCC)(H)	C(CN[5]CH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCC)(H)	C(CN[5]CH)(CCH)(OH)(H)	H(CCC)	116.1220	0.215	2	116.1220	0.046	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CC3)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CC3)(CCH)(OC)(H)	H(CCC)	115.0850	0.000	1	115.0850	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OC)(H)	H(CCC)	114.9316	4.151	5	114.9316	17.230	5	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCCH)(CCH)(OH)(H)	H(CCC)	117.2036	1.564	7	117.2036	2.447	7	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCCO)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCCO)(CCH)(OC)(H)	H(CCC)	118.7460	0.000	1	118.7460	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OC)(H)	H(CCC)	117.6745	1.133	2	117.6745	1.285	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCFF)(CCH)(OH)(H)	H(CCC)	117.9972	0.520	5	117.9972	0.270	5	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OC)(H)	H(CCC)	116.7295	3.369	6	116.7295	11.352	6	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	116.9164	1.459	26	116.9164	2.129	26	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OSi)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCHH)(CCH)(OSi)(H)	H(CCC)	118.4600	0.000	1	118.4600	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCHN)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCHN)(CCH)(OH)(H)	H(CCC)	117.7220	0.000	1	117.7220	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OC)(H)	H(CCC)	116.8808	0.744	10	116.8808	0.554	10	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CCHO)(CCH)(OH)(H)	H(CCC)	117.4592	1.194	13	117.4592	1.426	13	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CC[6]HH)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CC[6]HH)(CCH)(OC)(H)	H(CCC)	118.8520	0.000	1	118.8520	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CC[6]HH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CC[6]HH)(CCH)(OH)(H)	H(CCC)	117.9670	0.000	1	117.9670	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CC[6]HO)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CC[6]HO)(CCH)(OC)(H)	H(CCC)	117.8820	0.064	2	117.8820	0.004	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CC[6a]CH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CC[6a]CH)(CCH)(OH)(H)	H(CCC)	112.6800	0.000	1	112.6800	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CC[6a]CH)(CCH)(OSi)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CC[6a]CH)(CCH)(OSi)(H)	H(CCC)	117.0990	0.000	1	117.0990	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CH3)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CH3)(CCH)(OC)(H)	H(CCC)	116.9577	0.982	3	116.9577	0.964	3	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CH3)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CH3)(CCH)(OH)(H)	H(CCC)	114.7770	0.635	2	114.7770	0.403	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CHHO)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CHHO)(CCH)(OC)(H)	H(CCC)	118.0320	0.000	1	118.0320	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCH)(H)	C(CHHS)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCH)(H)	C(CHHS)(CCH)(OH)(H)	H(CCC)	117.5010	0.000	1	117.5010	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OH)(H)	H(CCC)	116.5258	1.051	4	116.5258	1.104	4	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OSi)(H)	H(CCC)	C(CCHO)(CCS)(H)	C(CCCH)(CCH)(OSi)(H)	H(CCC)	116.8255	0.648	2	116.8255	0.420	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCS)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CCS)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	116.7280	1.228	2	116.7280	1.507	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CCS)(H)	C(CH3)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CCS)(H)	C(CH3)(CCH)(OC)(H)	H(CCC)	110.6120	0.000	1	110.6120	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CClN)(H)	C(CCCH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CClN)(H)	C(CCCH)(CCH)(OH)(H)	H(CCC)	116.0280	0.123	2	116.0280	0.015	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHH)(H)	C(CCCN)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CHH)(H)	C(CCCN)(CCH)(OC)(H)	H(CCC)	118.2060	0.000	1	118.2060	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHH)(H)	C(CCCO)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CHH)(H)	C(CCCO)(CCH)(OH)(H)	H(CCC)	117.0950	0.000	1	117.0950	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHH)(H)	C(CCHH)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CHH)(H)	C(CCHH)(CCH)(OC)(H)	H(CCC)	118.5725	0.805	2	118.5725	0.649	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OC)(H)	H(CCC)	117.8710	0.600	2	117.8710	0.360	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CHH)(H)	C(CCHO)(CCH)(OH)(H)	H(CCC)	117.0770	0.549	2	117.0770	0.301	2	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHH)(H)	C(CC[6]HH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CHH)(H)	C(CC[6]HH)(CCH)(OH)(H)	H(CCC)	118.0520	0.000	1	118.0520	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHH)(H)	C(CC[6a]CN)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CHH)(H)	C(CC[6a]CN)(CCH)(OC)(H)	H(CCC)	118.5440	0.000	1	118.5440	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHH)(H)	C(CC[6a]HH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CHH)(H)	C(CC[6a]HH)(CCH)(OH)(H)	H(CCC)	117.1050	0.000	1	117.1050	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHN)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CHN)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	118.2660	0.000	1	118.2660	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHN)(H)	C(CCHO)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CHN)(H)	C(CCHO)(CCH)(OC)(H)	H(CCC)	118.0490	0.000	1	118.0490	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHO)(H)	C(CCCH)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CHO)(H)	C(CCCH)(CCH)(OC)(H)	H(CCC)	119.0443	1.012	11	119.0443	1.025	11	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHS)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CHS)(H)	C(CCHH)(CCH)(OH)(H)	H(CCC)	116.3950	0.000	1	116.3950	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHS)(H)	C(CC[6a]HH)(CCH)(OH)(H)	H(CCC)	C(CCHO)(CHS)(H)	C(CC[6a]HH)(CCH)(OH)(H)	H(CCC)	117.2890	0.000	1	117.2890	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CHS)(H)	C(CH3)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CHS)(H)	C(CH3)(CCH)(OC)(H)	H(CCC)	114.3862	2.255	5	114.3862	5.084	5	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:H-1:	C-3:	C(CCHO)(CRuH)(H)	C(CC[6a]2C)(CCH)(OC)(H)	H(CCC)	C(CCHO)(CRuH)(H)	C(CC[6a]2C)(CCH)(OC)(H)	H(CCC)	116.6620	0.000	1	116.6620	0.000	1	116.9669	3.230	153	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C-4:C-3:S-2:H-1:	C-3:	C(CCHS)(CCC)(H)	C(CH3)(CCH)(SC)(H)	H(CCC)	C(CCHS)(CCC)(H)	C(CH3)(CCH)(SC)(H)	H(CCC)	117.5630	0.000	1	117.5630	0.000	1	117.5630	0.000	1	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[3]-4:C-3:O-2:H-1:	C-3:	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]2H)(CCH)(OH)(H)	H(CCC)	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]2H)(CCH)(OH)(H)	H(CCC)	116.1280	0.000	1	116.1280	0.000	1	116.4407	0.123	3	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[3]-4:C-3:O-2:H-1:	C-3:	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	H(CCC)	C(CC[3]HO)(CCH)(H)	C(C[3]C[3]O[3]H)(CCH)(OH)(H)	H(CCC)	116.5970	0.314	2	116.5970	0.099	2	116.4407	0.123	3	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[4,5]-4:C-3:O-2:H-1:	C-3:	C(CC[4,5]HO)(CHH)(H)	C(C[4,5]C[4,5,5]C[4]C[5])(CCH)(OC)(H)	H(CCC)	C(CC[4,5]HO)(CHH)(H)	C(C[4,5]C[4,5,5]C[4]C[5])(CCH)(OC)(H)	H(CCC)	118.6410	0.000	1	118.6410	0.000	1	118.6410	0.000	1	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[4]-4:C-3:N-2:H-1:	C-3:	C(CC[4]HN)(CCC)(H)	C(C[4]C[4]2N)(CCH)(NS)(H)	H(CCC)	C(CC[4]HN)(CCC)(H)	C(C[4]C[4]2N)(CCH)(NS)(H)	H(CCC)	116.5220	0.000	1	116.5220	0.000	1	116.5220	0.000	1	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[4]-4:C-3:O-2:H-1:	C-3:	C(CC[4]HO)(CCH)(H)	C(C[4]C[4]2H)(CCH)(OC)(H)	H(CCC)	C(CC[4]HO)(CCH)(H)	C(C[4]C[4]2H)(CCH)(OC)(H)	H(CCC)	117.9990	0.000	1	117.9990	0.000	1	117.9990	0.000	1	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:O-2:H-1:	C-3:	C(CC[5,6]HO)(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	H(CCC)	C(CC[5,6]HO)(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	H(CCC)	116.9570	0.300	2	116.9570	0.090	2	117.3565	0.284	4	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C-3:O-2:H-1:	C-3:	C(CC[5,6]HO)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	H(CCC)	C(CC[5,6]HO)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	H(CCC)	117.7560	0.352	2	117.7560	0.124	2	117.3565	0.284	4	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	H(CCC)	C(CC[5]HO)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	H(CCC)	114.6187	0.168	3	114.6187	0.028	3	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CCC)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	H(CCC)	C(CC[5]HO)(CCC)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	H(CCC)	116.5495	0.243	2	116.5495	0.059	2	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2Fe)(CCH)(OH)(H)	H(CCC)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2Fe)(CCH)(OH)(H)	H(CCC)	116.5180	0.000	1	116.5180	0.000	1	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	H(CCC)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	H(CCC)	114.4285	0.054	2	114.4285	0.003	2	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OH)(H)	H(CCC)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OH)(H)	H(CCC)	120.2710	0.000	1	120.2710	0.000	1	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(OC)(H)	H(CCC)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(OC)(H)	H(CCC)	117.8185	0.484	2	117.8185	0.235	2	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	H(CCC)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	H(CCC)	115.7332	1.920	5	115.7332	3.686	5	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CC[3]H)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	H(CCC)	C(CC[5]HO)(CC[3]H)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	H(CCC)	114.4320	0.000	1	114.4320	0.000	1	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CC[5]H)(H)	C(C[5]C[5,5]C[5]H)(CCH)(OC)(H)	H(CCC)	C(CC[5]HO)(CC[5]H)(H)	C(C[5]C[5,5]C[5]H)(CCH)(OC)(H)	H(CCC)	115.0530	0.000	1	115.0530	0.000	1	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(OC)(H)	H(CCC)	C(CC[5]HO)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(OC)(H)	H(CCC)	117.7620	0.000	1	117.7620	0.000	1	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CHH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	H(CCC)	C(CC[5]HO)(CHH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	H(CCC)	116.5950	1.484	2	116.5950	2.201	2	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(OC)(H)	H(CCC)	C(CC[5]HO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(OC)(H)	H(CCC)	117.8660	0.000	1	117.8660	0.000	1	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6,6]C[5]H)(CCH)(OC)(H)	H(CCC)	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6,6]C[5]H)(CCH)(OC)(H)	H(CCC)	115.3930	0.000	1	115.3930	0.000	1	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:O-2:H-1:	C-3:	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	H(CCC)	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	H(CCC)	113.8197	1.912	6	113.8197	3.655	6	115.6386	3.860	29	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:N-2:H-1:	C-3:	C(CC[6]HN)(CCH)(H)	C(C[6]C[6]2H)(CCH)(NS)(H)	H(CCC)	C(CC[6]HN)(CCH)(H)	C(C[6]C[6]2H)(CCH)(NS)(H)	H(CCC)	117.3960	0.106	2	117.3960	0.011	2	117.3960	0.011	2	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(CCC)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(OH)(H)	H(CCC)	C(CC[6]HO)(CCC)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(OH)(H)	H(CCC)	116.1190	0.000	1	116.1190	0.000	1	117.3102	1.480	12	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(OC)(H)	H(CCC)	C(CC[6]HO)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CCH)(OC)(H)	H(CCC)	118.4180	0.000	1	118.4180	0.000	1	117.3102	1.480	12	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(OH)(H)	H(CCC)	C(CC[6]HO)(CCH)(H)	C(C[6]C[6]O[6]H)(CCH)(OH)(H)	H(CCC)	119.8630	0.000	1	119.8630	0.000	1	117.3102	1.480	12	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(CC[6]H)(H)	C(C[6]C[6,6]C[6]H)(CCH)(OC)(H)	H(CCC)	C(CC[6]HO)(CC[6]H)(H)	C(C[6]C[6,6]C[6]H)(CCH)(OC)(H)	H(CCC)	115.8720	0.000	1	115.8720	0.000	1	117.3102	1.480	12	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]2H)(CCH)(OH)(H)	H(CCC)	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]2H)(CCH)(OH)(H)	H(CCC)	117.4300	0.000	1	117.4300	0.000	1	117.3102	1.480	12	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]2H)(CCH)(OSi)(H)	H(CCC)	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]2H)(CCH)(OSi)(H)	H(CCC)	117.3730	0.242	2	117.3730	0.058	2	117.3102	1.480	12	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]O[6]N)(CCH)(OSi)(H)	H(CCC)	C(CC[6]HO)(CHH)(H)	C(C[6]C[6]O[6]N)(CCH)(OSi)(H)	H(CCC)	117.5370	0.003	4	117.5370	0.000	4	117.3102	1.480	12	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:O-2:H-1:	C-3:	C(CC[6]HO)(CSi2)(H)	C(C[6]C[6]2H)(CCH)(OC)(H)	H(CCC)	C(CC[6]HO)(CSi2)(H)	C(C[6]C[6]2H)(CCH)(OC)(H)	H(CCC)	115.1270	0.000	1	115.1270	0.000	1	117.3102	1.480	12	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:1:	3:	C-4:C-3:H-1:	P-4:C-3:O-2:H-1:	C-3:	C(CHOP)(CCH)(H)	C(PO3)(CCH)(OH)(H)	H(CCC)	C(CHOP)(CCH)(H)	C(PO3)(CCH)(OH)(H)	H(CCC)	118.3810	0.000	1	118.3810	0.000	1	118.3810	0.000	1	116.8277	3.216	215	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:2:	3:	C-4:C-3:H-1:	C-4:C-3:O-2:O-2:	C-3:	C(CCOO)(CHS)(H)	C(CF3)(CCH)(OH)2	H(CCC)	C(CCOO)(CHS)(H)	C(CF3)(CCH)(OH)2	H(CCC)	117.7440	0.000	1	117.7440	0.000	1	117.7440	0.000	1	117.2140	0.562	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:2:2:	3:	C-4:C-3:H-1:	N-4:C-3:C-2:C-2:	C-3:	C(CCCN)(CCH)(H)	C(NCCH)(CCH)(CC)2	H(CCC)	C(CCCN)(CCH)(H)	C(NCCH)(CCH)(CC)2	H(CCC)	116.6840	0.000	1	116.6840	0.000	1	116.6840	0.000	1	117.2140	0.562	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CCCH)(CCH)(CCO)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CCCH)(CCH)(CCO)(H)	H(CCC)	117.2610	0.000	1	117.2610	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CCO)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CCO)(H)	H(CCC)	117.2460	0.000	1	117.2460	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CNO)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CH3)(CCH)(CNO)(H)	H(CCC)	114.4020	0.000	1	114.4020	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCF)(H)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	H(CCC)	C(CCCH)(CCF)(H)	C(CC[6a]HH)(CN[5]O)(CCH)(H)	H(CCC)	116.4860	0.000	1	116.4860	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CC3)(CCH)(CCN)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CC3)(CCH)(CCN)(H)	H(CCC)	113.3320	0.000	1	113.3320	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(CHH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)(CHH)(H)	H(CCC)	116.2310	0.000	1	116.2310	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCCH)(CCH)2(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCCH)(CCH)2(H)	H(CCC)	118.6477	0.947	6	118.6477	0.896	6	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCHH)(CCC)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCHH)(CCC)(CCH)(H)	H(CCC)	117.0400	0.000	1	117.0400	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCHH)(CCH)2(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCHH)(CCH)2(H)	H(CCC)	120.2818	4.577	4	120.2818	20.948	4	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(H)	H(CCC)	119.5380	0.000	1	119.5380	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CN[5]CH)(CCH)2(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CN[5]CH)(CCH)2(H)	H(CCC)	119.4135	0.121	2	119.4135	0.015	2	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CCO)(H)	C(CCCH)(CCH)(CNO)(H)	H(CCC)	C(CCCH)(CCO)(H)	C(CCCH)(CCH)(CNO)(H)	H(CCC)	114.6300	0.000	1	114.6300	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCCO)(CCH)(CNO)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCCO)(CCH)(CNO)(H)	H(CCC)	118.1900	0.000	1	118.1900	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCHN)(CCH)(COO)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCHN)(CCH)(COO)(H)	H(CCC)	118.5410	0.000	1	118.5410	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[5]HO)(CCH)(COO)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[5]HO)(CCH)(COO)(H)	H(CCC)	117.7230	0.000	1	117.7230	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6]HN)(CCH)2(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6]HN)(CCH)2(H)	H(CCC)	117.0435	0.101	2	117.0435	0.010	2	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CCH)(COO)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CCH)(COO)(H)	H(CCC)	117.1287	0.610	3	117.1287	0.372	3	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:H-1:	C-3:	C(CCCH)(CSiC)(H)	C(CH3)(CCH)(CNO)(H)	H(CCC)	C(CCCH)(CSiC)(H)	C(CH3)(CCH)(CNO)(H)	H(CCC)	116.3230	0.000	1	116.3230	0.000	1	117.8085	5.433	30	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCC)(H)	C(CCCH)(CCH)(NCH)(H)	H(CCC)	C(CCHN)(CCC)(H)	C(CCCH)(CCH)(NCH)(H)	H(CCC)	116.1640	0.000	1	116.1640	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CBrCH)(CCH)(NHS)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CBrCH)(CCH)(NHS)(H)	H(CCC)	117.7620	0.000	1	117.7620	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCC)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCC)(H)	H(CCC)	116.3987	0.695	3	116.3987	0.483	3	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCH)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCH)(H)	H(CCC)	116.6825	0.269	4	116.6825	0.072	4	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCO)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CCCH)(CCH)(NCO)(H)	H(CCC)	117.0680	0.000	1	117.0680	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCC)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCC)(H)	H(CCC)	115.7980	0.270	2	115.7980	0.073	2	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NCH)(H)	H(CCC)	116.8711	0.955	11	116.8711	0.912	11	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NHS)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CCHH)(CCH)(NHS)(H)	H(CCC)	117.3540	0.000	1	117.3540	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(NCC)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CCHO)(CCH)(NCC)(H)	H(CCC)	116.7740	0.000	1	116.7740	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CC[6a]HH)(CCH)(NCH)(H)	H(CCC)	117.4673	0.565	6	117.4673	0.319	6	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CH3)(CCH)(NCH)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CH3)(CCH)(NCH)(H)	H(CCC)	117.3800	0.000	1	117.3800	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CHHO)(CCH)(NCH)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CHHO)(CCH)(NCH)(H)	H(CCC)	114.7350	0.000	1	114.7350	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CHH)(H)	C(CCHH)(CCH)(NCO)(H)	H(CCC)	C(CCHN)(CHH)(H)	C(CCHH)(CCH)(NCO)(H)	H(CCC)	118.1890	0.000	1	118.1890	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CHH)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	H(CCC)	C(CCHN)(CHH)(H)	C(CC[6a]HO)(CCH)(NCH)(H)	H(CCC)	116.7920	0.000	1	116.7920	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CHH)(H)	C(CC[6a]HO)(CCH)(NCS)(H)	H(CCC)	C(CCHN)(CHH)(H)	C(CC[6a]HO)(CCH)(NCS)(H)	H(CCC)	118.9110	0.000	1	118.9110	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(CHN)(H)	C(CH3)(CCH)(NCC)(H)	H(CCC)	C(CCHN)(CHN)(H)	C(CH3)(CCH)(NCC)(H)	H(CCC)	119.2810	0.000	1	119.2810	0.000	1	116.9816	0.969	37	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]CH)(CHH)(H)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CHH)(H)	C(CC[6a]N[5a]H)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.6985	0.791	2	117.6985	0.626	2	117.6985	0.626	2	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C-4:N-3:C-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CC[6a]HH)(NC[6a]S)(CCH)(H)	H(CCC)	117.7000	0.000	1	117.7000	0.000	1	117.7000	0.000	1	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[3]-4:C-3:C-3:H-1:	C-3:	C(CC[3]CH)(CCC)(H)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	H(CCC)	C(CC[3]CH)(CCC)(H)	C(C[3]C[3]2H)(CC[5]O)(CCH)(H)	H(CCC)	120.3350	0.343	3	120.3350	0.117	3	120.3350	0.117	3	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[3]-4:N[6]-3:C-3:H-1:	C-3:	C(CC[3]N[6]H)(CC[6a]H)(H)	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	H(CCC)	C(CC[3]N[6]H)(CC[6a]H)(H)	C(C[3]C[3]N[3]H)(N[6]C[6]2)(CCH)(H)	H(CCC)	117.6840	0.000	1	117.6840	0.000	1	117.6840	0.000	1	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[4]-4:C-3:C-3:H-1:	C-3:	C(CC[4]CH)(CC[3]H)(H)	C(C[4]C[4,6,6]C[4]H)(CCH)2(H)	H(CCC)	C(CC[4]CH)(CC[3]H)(H)	C(C[4]C[4,6,6]C[4]H)(CCH)2(H)	H(CCC)	117.5595	0.486	2	117.5595	0.236	2	117.5595	0.236	2	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5,5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[5,5]C[6a]H)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[5,5]C[6a]H)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.6300	0.000	1	117.6300	0.000	1	117.6300	0.000	1	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5,6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[5,6]C[6a]H)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[5,6]C[6a]H)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	118.4650	0.000	1	118.4650	0.000	1	118.4650	0.000	1	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	H(CCC)	117.6450	0.000	1	117.6450	0.000	1	116.5393	5.833	4	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(CNO)(H)	H(CCC)	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(CNO)(H)	H(CCC)	112.9240	0.000	1	112.9240	0.000	1	116.5393	5.833	4	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	H(CCC)	117.7940	0.242	2	117.7940	0.058	2	116.5393	5.833	4	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:N-3:H-1:	C-3:	C(CC[5]HN)(CC[5]C)(H)	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	H(CCC)	C(CC[5]HN)(CC[5]C)(H)	C(C[5]C[5]2Fe)(CCH)(NCC)(H)	H(CCC)	115.2955	0.459	2	115.2955	0.211	2	115.1141	4.315	7	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:N-3:H-1:	C-3:	C(CC[5]HN)(CC[6a]H)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	H(CCC)	C(CC[5]HN)(CC[6a]H)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	H(CCC)	114.0800	0.000	2	114.0800	0.000	2	115.1141	4.315	7	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-3:N-3:H-1:	C-3:	C(CC[5]HN)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	H(CCC)	C(CC[5]HN)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	H(CCC)	115.6827	3.355	3	115.6827	11.253	3	115.1141	4.315	7	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C-3:	C(CC[5]2H)(CC[6a]H)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CCH)(H)	H(CCC)	C(CC[5]2H)(CC[6a]H)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CCH)(H)	H(CCC)	118.2340	0.000	1	118.2340	0.000	1	118.2340	0.000	1	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6]-3:C-3:H-1:	C-3:	C(CC[5]C[6]H)(CHH)(H)	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	H(CCC)	C(CC[5]C[6]H)(CHH)(H)	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	H(CCC)	116.3030	0.000	1	116.3030	0.000	1	116.3030	0.000	1	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.8580	0.682	2	117.8580	0.465	2	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	118.4060	0.245	2	118.4060	0.060	2	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	118.6055	0.582	2	118.6055	0.339	2	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.6090	0.000	1	117.6090	0.000	1	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.5745	0.535	2	117.5745	0.287	2	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CC[6a]N)(H)	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CC[6a]N)(H)	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	115.8145	0.227	2	115.8145	0.052	2	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.6145	1.206	4	117.6145	1.455	4	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(CCH)(H)	H(CCC)	118.3320	0.000	1	118.3320	0.000	1	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.0873	0.800	3	117.0873	0.640	3	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.8260	0.000	1	117.8260	0.000	1	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.6370	0.000	1	117.6370	0.000	1	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	114.7090	0.000	1	114.7090	0.000	1	117.4705	1.240	22	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	H(CCC)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	H(CCC)	117.6480	0.000	1	117.6480	0.000	1	118.6298	0.523	6	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCH)2(H)	H(CCC)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCH)2(H)	H(CCC)	119.0907	0.141	4	119.0907	0.020	4	118.6298	0.523	6	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:C-3:H-1:	C-3:	C(CC[6]CH)(CC[6a]H)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	H(CCC)	C(CC[6]CH)(CC[6a]H)(H)	C(C[6]C[6,6a]C[6]H)(CCH)(COO)(H)	H(CCC)	117.7680	0.000	1	117.7680	0.000	1	118.6298	0.523	6	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	C-3:	C(CC[6]HN)(CCC)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	H(CCC)	C(CC[6]HN)(CCC)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	H(CCC)	115.5790	0.396	2	115.5790	0.157	2	116.4868	1.389	6	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	C-3:	C(CC[6]HN)(CCI)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	H(CCC)	C(CC[6]HN)(CCI)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	H(CCC)	116.4310	1.629	2	116.4310	2.654	2	116.4868	1.389	6	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-3:N-3:H-1:	C-3:	C(CC[6]HN)(CHH)(H)	C(C[6]C[6]2H)(CCH)(NSS)(H)	H(CCC)	C(CC[6]HN)(CHH)(H)	C(C[6]C[6]2H)(CCH)(NSS)(H)	H(CCC)	117.4505	0.790	2	117.4505	0.624	2	116.4868	1.389	6	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6]C[6,6a]N[6]H)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.7690	0.000	1	117.7690	0.000	1	118.0050	0.111	2	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]C[6]H)(CHH)(H)	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]C[6]H)(CHH)(H)	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	118.2410	0.000	1	118.2410	0.000	1	118.0050	0.111	2	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	P[5]-4:C[6a]-3:C-3:H-1:	C-3:	C(CC[6a]P[5]H)(CC[6a]O)(H)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	C(CC[6a]P[5]H)(CC[6a]O)(H)	C(P[5]C[6a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	H(CCC)	117.3165	1.100	2	117.3165	1.209	2	117.3165	1.209	2	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:C-3:H-1:	Si-4:As-3:C-3:H-1:	C-3:	C(CAsSiH)(CSiH)(H)	C(SiC3)(AsCC)(CCH)(H)	H(CCC)	C(CAsSiH)(CSiH)(H)	C(SiC3)(AsCC)(CCH)(H)	H(CCC)	116.4080	0.276	3	116.4080	0.076	3	116.4080	0.076	3	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:1:	3:	C-4:N-3:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCHN)(NCO)(H)	C(CH3)(CHN)(NCH)(H)	H(CCN)	C(CCHN)(NCO)(H)	C(CH3)(CHN)(NCH)(H)	H(CCN)	118.8740	0.000	1	118.8740	0.000	1	118.8740	0.000	1	117.3373	2.833	133	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:2:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:C-2:	C-3:	C(CC3)(CCH)(H)	C(CCHH)(CCH)(COO)(CN)	H(CCC)	C(CC3)(CCH)(H)	C(CCHH)(CCH)(COO)(CN)	H(CCC)	116.8425	0.405	4	116.8425	0.164	4	116.1974	2.204	5	116.6948	1.562	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:2:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:C-2:	C-3:	C(CC3)(CCH)(H)	C(CH3)(CCH)(CHH)(CN)	H(CCC)	C(CC3)(CCH)(H)	C(CH3)(CCH)(CHH)(CN)	H(CCC)	113.6170	0.000	1	113.6170	0.000	1	116.1974	2.204	5	116.6948	1.562	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:2:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:N-2:	C-3:	C(CCCN)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(NC)	H(CCC)	C(CCCN)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(NC)	H(CCC)	116.7645	0.506	2	116.7645	0.256	2	116.7645	0.256	2	116.6948	1.562	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:2:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(CHH)(H)	C(CCCH)(CCH)(COO)(OH)	H(CCC)	C(CCCO)(CHH)(H)	C(CCCH)(CCH)(COO)(OH)	H(CCC)	117.7660	0.000	1	117.7660	0.000	1	116.9480	1.338	2	116.6948	1.562	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:2:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:O-2:	C-3:	C(CCCO)(CHH)(H)	C(CCCO)(CCH)(COO)(OSi)	H(CCC)	C(CCCO)(CHH)(H)	C(CCCO)(CCH)(COO)(OSi)	H(CCC)	116.1300	0.000	1	116.1300	0.000	1	116.9480	1.338	2	116.6948	1.562	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:2:	3:	C-4:C-3:H-1:	C[6]-4:C-3:C-3:O-2:	C-3:	C(CC[6]CO)(CC[6a]H)(H)	C(C[6]C[6]2H)(CCH)(COO)(OH)	H(CCC)	C(CC[6]CO)(CC[6a]H)(H)	C(C[6]C[6]2H)(CCH)(COO)(OH)	H(CCC)	118.1495	0.163	2	118.1495	0.027	2	118.1495	0.027	2	116.6948	1.562	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:2:	3:	C-4:C-3:H-1:	C[6]-4:C[6a]-3:C-3:O-2:	C-3:	C(CC[6a]C[6]O)(CHH)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCH)(OSi)	H(CCC)	C(CC[6a]C[6]O)(CHH)(H)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(CCH)(OSi)	H(CCC)	115.6270	0.000	1	115.6270	0.000	1	115.6270	0.000	1	116.6948	1.562	12	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:3:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:C-3:	C-3:	C(CC3)(CHI)(H)	C(CCHH)(CCH)(COO)2	H(CCC)	C(CC3)(CHI)(H)	C(CCHH)(CCH)(COO)2	H(CCC)	116.0560	0.000	1	116.0560	0.000	1	116.0560	0.000	1	116.6070	0.244	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:3:3:3:	3:	C-4:C-3:H-1:	C-4:C-3:C-3:N-3:	C-3:	C(CCCN)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	H(CCC)	C(CCCN)(CCH)(H)	C(CC[6a]HH)(CCH)(CNO)(NCH)	H(CCC)	116.8825	0.182	2	116.8825	0.033	2	116.8825	0.033	2	116.6070	0.244	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CCCH)(CCHH)(CCH)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CCCH)(CCHH)(CCH)(H)	H(CCC)	114.0580	0.000	1	114.0580	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CCHH)(CH3)(CCH)(H)	H(CCC)	115.7741	0.611	13	115.7741	0.373	13	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CCHO)(CH3)(CCH)(H)	H(CCC)	114.4172	2.807	9	114.4172	7.878	9	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	H(CCC)	117.6385	1.000	4	117.6385	1.001	4	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CH3)2(CCH)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CH3)2(CCH)(H)	H(CCC)	116.4760	0.000	1	116.4760	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CHHO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CHHO)(CH3)(CCH)(H)	H(CCC)	115.7180	0.310	2	115.7180	0.096	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCC)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	H(CCC)	C(CCCH)(CCC)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	H(CCC)	117.0760	0.000	1	117.0760	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCCH)(CCHH)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCCH)(CCHH)(CCH)(H)	H(CCC)	116.8358	0.448	5	116.8358	0.200	5	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCCH)(CH3)(CCH)(H)	H(CCC)	116.5403	1.037	30	116.5403	1.076	30	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCCN)(CCHH)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCCN)(CCHH)(CCH)(H)	H(CCC)	117.9990	0.000	1	117.9990	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCCO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCCO)(CH3)(CCH)(H)	H(CCC)	116.6560	0.276	2	116.6560	0.076	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCHH)(CF3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCHH)(CF3)(CCH)(H)	H(CCC)	114.5530	0.000	1	114.5530	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCHH)(CH3)(CCH)(H)	H(CCC)	116.6856	1.308	7	116.6856	1.711	7	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCHH)(CHHO)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCHH)(CHHO)(CCH)(H)	H(CCC)	116.5090	1.359	2	116.5090	1.847	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCHN)(CC3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCHN)(CC3)(CCH)(H)	H(CCC)	114.4750	0.000	1	114.4750	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CCHO)(CH3)(CCH)(H)	H(CCC)	116.4578	1.205	22	116.4578	1.452	22	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CC[4]CH)(CCCO)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CC[4]CH)(CCCO)(CCH)(H)	H(CCC)	115.9860	0.000	1	115.9860	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CC[5]HH)(CC3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CC[5]HH)(CC3)(CCH)(H)	H(CCC)	114.6050	0.689	4	114.6050	0.475	4	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CC[5]HO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CC[5]HO)(CH3)(CCH)(H)	H(CCC)	118.8325	0.822	8	118.8325	0.676	8	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CC[6a]CN)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CC[6a]CN)(CH3)(CCH)(H)	H(CCC)	116.4540	0.000	1	116.4540	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	H(CCC)	115.7798	0.412	4	115.7798	0.170	4	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	H(CCC)	116.4180	0.001	2	116.4180	0.000	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CHHO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CHHO)(CH3)(CCH)(H)	H(CCC)	115.3573	6.831	3	115.3573	46.660	3	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCH)(H)	C(CSiCO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CCH)(H)	C(CSiCO)(CH3)(CCH)(H)	H(CCC)	117.5760	0.000	1	117.5760	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCN)(H)	C(CH3)2(CCH)(H)	H(CCC)	C(CCCH)(CCN)(H)	C(CH3)2(CCH)(H)	H(CCC)	116.0495	0.470	2	116.0495	0.221	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCCH)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCCH)(CH3)(CCH)(H)	H(CCC)	114.3910	0.000	1	114.3910	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCCH)(CHHO)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCCH)(CHHO)(CCH)(H)	H(CCC)	117.5440	0.000	1	117.5440	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCCN)(CHHO)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCCN)(CHHO)(CCH)(H)	H(CCC)	113.0540	2.739	2	113.0540	7.504	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCCO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCCO)(CH3)(CCH)(H)	H(CCC)	117.0900	0.427	2	117.0900	0.182	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCHH)(CCHO)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCHH)(CCHO)(CCH)(H)	H(CCC)	116.9575	0.146	2	116.9575	0.021	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCHH)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCHH)(CH3)(CCH)(H)	H(CCC)	115.0010	1.383	3	115.0010	1.913	3	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCHN)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCHN)(CH3)(CCH)(H)	H(CCC)	116.5540	0.000	1	116.5540	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCHN)(CHHS)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCHN)(CHHS)(CCH)(H)	H(CCC)	117.8600	0.000	1	117.8600	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CCHO)(CH3)(CCH)(H)	H(CCC)	115.8291	1.586	10	115.8291	2.515	10	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[5]CH)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[5]CH)(CH3)(CCH)(H)	H(CCC)	116.2365	0.125	2	116.2365	0.016	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	H(CCC)	115.4850	0.000	1	115.4850	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[5]HO)(CF3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[5]HO)(CF3)(CCH)(H)	H(CCC)	117.4950	0.000	1	117.4950	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[5a]HN)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[5a]HN)(CH3)(CCH)(H)	H(CCC)	116.0060	1.560	2	116.0060	2.433	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6]HO)(CCCH)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6]HO)(CCCH)(CCH)(H)	H(CCC)	116.4850	0.000	1	116.4850	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6]HO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6]HO)(CH3)(CCH)(H)	H(CCC)	117.3280	0.000	1	117.3280	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6a]CH)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6a]CH)(CH3)(CCH)(H)	H(CCC)	117.0130	0.000	1	117.0130	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6a]CN)(CC[6a]HO)(CCH)(H)	H(CCC)	117.3900	0.000	1	117.3900	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6a]CO)(CC[6a]HO)(CCH)(H)	H(CCC)	116.0950	0.000	1	116.0950	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6a]HH)(CCCH)(CCH)(H)	H(CCC)	116.2640	0.000	1	116.2640	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6a]HN)(CH3)(CCH)(H)	H(CCC)	116.3245	0.244	2	116.3245	0.060	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCCH)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCCH)(CCH)(H)	H(CCC)	117.5780	0.000	1	117.5780	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(H)	H(CCC)	117.6187	0.148	3	117.6187	0.022	3	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CHHN)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CHHN)(CH3)(CCH)(H)	H(CCC)	117.5800	0.816	2	117.5800	0.666	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CN[5]CH)(CCHH)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CN[5]CH)(CCHH)(CCH)(H)	H(CCC)	118.1765	0.903	2	118.1765	0.815	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHH)(H)	C(CSiHH)(CCCO)(CCH)(H)	H(CCC)	C(CCCH)(CHH)(H)	C(CSiHH)(CCCO)(CCH)(H)	H(CCC)	117.2170	0.000	1	117.2170	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHN)(H)	C(CC[6]HO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHN)(H)	C(CC[6]HO)(CH3)(CCH)(H)	H(CCC)	115.8902	0.733	4	115.8902	0.538	4	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHN)(H)	C(CC[6a]CO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CHN)(H)	C(CC[6a]CO)(CH3)(CCH)(H)	H(CCC)	116.1160	0.000	1	116.1160	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CSiC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CSiC)(H)	C(CC[6a]HO)(CH3)(CCH)(H)	H(CCC)	115.2470	0.000	1	115.2470	0.000	1	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CSiS)(H)	C(CH3)2(CCH)(H)	H(CCC)	C(CCCH)(CSiS)(H)	C(CH3)2(CCH)(H)	H(CCC)	116.5020	0.331	2	116.5020	0.110	2	116.3290	2.653	182	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-1:	C-3:	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(O)	H(CCC)	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(O)	H(CCC)	119.5940	0.000	1	119.5940	0.000	1	119.5940	0.000	1	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:N-4:C-3:H-1:	C-3:	C(CCHN)(CCH)(H)	C(CCHH)(NCCH)(CCH)(H)	H(CCC)	C(CCHN)(CCH)(H)	C(CCHH)(NCCH)(CCH)(H)	H(CCC)	117.0190	0.000	1	117.0190	0.000	1	117.0190	0.000	1	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C-4:S-4:C-3:H-1:	C-3:	C(CCHS)(CHH)(H)	C(CC[6a]HO)(SC3)(CCH)(H)	H(CCC)	C(CCHS)(CHH)(H)	C(CC[6a]HO)(SC3)(CCH)(H)	H(CCC)	117.6755	0.052	2	117.6755	0.003	2	117.6755	0.003	2	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[3]-4:C-4:C-3:H-1:	C-3:	C(CC[3]CH)(CCH)(H)	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	H(CCC)	C(CC[3]CH)(CCH)(H)	C(C[3]C[3]O[3]H)(CH3)(CCH)(H)	H(CCC)	116.1110	0.000	1	116.1110	0.000	1	116.1110	0.000	1	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[3]-4:N-4:C-3:H-1:	C-3:	C(CC[3]HN)(CHH)(H)	C(C[3]C[3]2H)(NCHH)(CCH)(H)	H(CCC)	C(CC[3]HN)(CHH)(H)	C(C[3]C[3]2H)(NCHH)(CCH)(H)	H(CCC)	117.4450	1.523	2	117.4450	2.320	2	117.4450	2.320	2	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	H(CCC)	117.0680	0.000	1	117.0680	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	H(CCC)	116.6850	0.000	1	116.6850	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	H(CCC)	117.0700	0.000	1	117.0700	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	H(CCC)	116.3881	1.253	27	116.3881	1.569	27	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	H(CCC)	112.1760	1.668	4	112.1760	2.783	4	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	H(CCC)	117.8030	0.235	4	117.8030	0.055	4	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	H(CCC)	113.0850	0.288	2	113.0850	0.083	2	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	H(CCC)	117.1160	0.000	1	117.1160	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Hf)(CC[5]CH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Hf)(CC[5]CH)(CCH)(H)	H(CCC)	116.0280	0.139	2	116.0280	0.019	2	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Zr)(CC[5]CH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2Zr)(CC[5]CH)(CCH)(H)	H(CCC)	116.1070	0.279	2	116.1070	0.078	2	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	H(CCC)	117.7015	1.305	2	117.7015	1.702	2	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	H(CCC)	117.5910	0.000	1	117.5910	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	H(CCC)	116.8880	0.000	1	116.8880	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCH)(H)	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	H(CCC)	117.6870	0.199	2	117.6870	0.040	2	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CH3)(CCH)(H)	H(CCC)	115.3290	0.000	1	115.3290	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CF3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CF3)(CCH)(H)	H(CCC)	118.1130	0.000	1	118.1130	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2N)(CHHN)(CCH)(H)	H(CCC)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2N)(CHHN)(CCH)(H)	H(CCC)	118.7150	0.000	1	118.7150	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	H(CCC)	114.5650	0.000	1	114.5650	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	H(CCC)	116.9416	1.005	5	116.9416	1.009	5	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	H(CCC)	119.2070	0.000	1	119.2070	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	H(CCC)	112.1700	0.000	1	112.1700	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CHHO)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CHHO)(CCH)(H)	H(CCC)	117.7740	0.000	1	117.7740	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	H(CCC)	117.0075	0.644	2	117.0075	0.415	2	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	H(CCC)	116.9050	0.000	1	116.9050	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	H(CCC)	116.7760	0.000	1	116.7760	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	H(CCC)	117.4198	0.854	12	117.4198	0.729	12	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	H(CCC)	117.3481	7.892	7	117.3481	62.291	7	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHH)(H)	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHH)(H)	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	H(CCC)	114.2710	5.771	2	114.2710	33.309	2	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHO)(H)	C(C[5]C[5]2C)(CCCH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHO)(H)	C(C[5]C[5]2C)(CCCH)(CCH)(H)	H(CCC)	118.4960	0.033	2	118.4960	0.001	2	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:H-1:	C-3:	C(CC[5]CH)(CHP)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	H(CCC)	C(CC[5]CH)(CHP)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	H(CCC)	117.0520	0.000	1	117.0520	0.000	1	116.5645	7.333	91	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6,6]-4:C-4:C-3:H-1:	C-3:	C(CC[6,6]CH)(CHH)(H)	C(C[6,6]C[5,6,6]C[6]2)(CH3)(CCH)(H)	H(CCC)	C(CC[6,6]CH)(CHH)(H)	C(C[6,6]C[5,6,6]C[6]2)(CH3)(CCH)(H)	H(CCC)	116.4470	0.000	1	116.4470	0.000	1	116.4470	0.000	1	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCH)(H)	C(C[6]C[4,6]C[6]H)(CCCO)(CCH)(H)	H(CCC)	C(CC[6]CH)(CCH)(H)	C(C[6]C[4,6]C[6]H)(CCCO)(CCH)(H)	H(CCC)	115.7960	0.000	1	115.7960	0.000	1	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CCH)(H)	H(CCC)	C(CC[6]CH)(CCH)(H)	C(C[6]C[5,6]C[6]H)(CH3)(CCH)(H)	H(CCC)	117.4853	0.640	3	117.4853	0.410	3	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	H(CCC)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CH3)(CCH)(H)	H(CCC)	117.6045	0.780	2	117.6045	0.608	2	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]C)(CCHH)(CCH)(H)	H(CCC)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6,6a]C[6]C)(CCHH)(CCH)(H)	H(CCC)	115.5020	0.000	1	115.5020	0.000	1	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCHO)(CCH)(H)	H(CCC)	C(CC[6]CH)(CCH)(H)	C(C[6]C[6]2H)(CCHO)(CCH)(H)	H(CCC)	113.2700	0.000	1	113.2700	0.000	1	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CC[4]H)(H)	C(C[6]C[6]N[6]H)(CCCO)(CCH)(H)	H(CCC)	C(CC[6]CH)(CC[4]H)(H)	C(C[6]C[6]N[6]H)(CCCO)(CCH)(H)	H(CCC)	113.8690	0.000	1	113.8690	0.000	1	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CC[6a]H)(H)	C(C[6]C[6]2H)(CHHN)(CCH)(H)	H(CCC)	C(CC[6]CH)(CC[6a]H)(H)	C(C[6]C[6]2H)(CHHN)(CCH)(H)	H(CCC)	117.0390	0.577	3	117.0390	0.333	3	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]N[6]H)(CH3)(CCH)(H)	H(CCC)	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]N[6]H)(CH3)(CCH)(H)	H(CCC)	116.3810	0.387	2	116.3810	0.150	2	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCHO)(CCH)(H)	H(CCC)	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]O[6]H)(CCHO)(CCH)(H)	H(CCC)	116.9610	0.000	1	116.9610	0.000	1	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	H(CCC)	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(H)	H(CCC)	116.7455	2.299	2	116.7455	5.285	2	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	H(CCC)	C(CC[6]CH)(CHH)(H)	C(C[6]C[6]P[6]H)(CCHH)(CCH)(H)	H(CCC)	117.5910	0.000	1	117.5910	0.000	1	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:H-1:	C-3:	C(CC[6]CH)(CHH)(H)	C(C[6]S[6]2C)(CH3)(CCH)(H)	H(CCC)	C(CC[6]CH)(CHH)(H)	C(C[6]S[6]2C)(CH3)(CCH)(H)	H(CCC)	121.3120	3.800	2	121.3120	14.440	2	117.0324	4.696	20	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	C[6]-4:S-4:C-3:H-1:	C-3:	C(CC[6]HS)(CC[6a]H)(H)	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	H(CCC)	C(CC[6]HS)(CC[6a]H)(H)	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	H(CCC)	117.5520	0.000	1	117.5520	0.000	1	117.5520	0.000	1	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	N-4:C-4:C-3:H-1:	C-3:	C(CCHN)(CHH)(H)	C(NCHH)(CH3)(CCH)(H)	H(CCC)	C(CCHN)(CHH)(H)	C(NCHH)(CH3)(CCH)(H)	H(CCC)	116.4860	0.000	1	116.4860	0.000	1	116.4860	0.000	1	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	S-4:C-4:C-3:H-1:	C-3:	C(CCHS)(CCH)(H)	C(SC[6a]OO)(CCCH)(CCH)(H)	H(CCC)	C(CCHS)(CCH)(H)	C(SC[6a]OO)(CCCH)(CCH)(H)	H(CCC)	119.2250	0.226	2	119.2250	0.051	2	119.5093	0.268	3	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	S-4:C-4:C-3:H-1:	C-3:	C(CCHS)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)(H)	H(CCC)	C(CCHS)(CCS)(H)	C(SC[6a]OO)(CCCH)(CCH)(H)	H(CCC)	120.0780	0.000	1	120.0780	0.000	1	119.5093	0.268	3	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	Si-4:C-4:C-3:H-1:	C-3:	C(CSiCH)(CCO)(H)	C(SiC[6a]CC)(CCCH)(CCH)(H)	H(CCC)	C(CSiCH)(CCO)(H)	C(SiC[6a]CC)(CCCH)(CCH)(H)	H(CCC)	115.4590	0.000	1	115.4590	0.000	1	116.5770	2.500	2	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	Si-4:C-4:C-3:H-1:	C-3:	C(CSiCH)(CFF)(H)	C(SiC[6a]CC)(CHHO)(CCH)(H)	H(CCC)	C(CSiCH)(CFF)(H)	C(SiC[6a]CC)(CHHO)(CCH)(H)	H(CCC)	117.6950	0.000	1	117.6950	0.000	1	116.5770	2.500	2	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:C-3:H-1:	Si-4:Si-4:C-3:H-1:	C-3:	C(CSi2H)(CHO)(H)	C(SiC[6a]CC)(SiC[6a]3)(CCH)(H)	H(CCC)	C(CSi2H)(CHO)(H)	C(SiC[6a]CC)(SiC[6a]3)(CCH)(H)	H(CCC)	116.4250	0.000	1	116.4250	0.000	1	116.4250	0.000	1	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:N-3:H-1:	B-4:C-4:C-3:H-1:	C-3:	C(CBCH)(NCC)(H)	C(BC[6a]2C)(CH3)(CHN)(H)	H(CCN)	C(CBCH)(NCC)(H)	C(BC[6a]2C)(CH3)(CHN)(H)	H(CCN)	119.1410	0.000	1	119.1410	0.000	1	119.1410	0.000	1	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCO)(H)	C(CC[6a]CO)(CH3)(CHN)(H)	H(CCN)	C(CCCH)(NCO)(H)	C(CC[6a]CO)(CH3)(CHN)(H)	H(CCN)	122.6410	0.000	2	122.6410	0.000	2	121.9290	0.676	4	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:1:	3:	C-4:N-3:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(NCO)(H)	C(CC[6a]HO)(CH3)(CHN)(H)	H(CCN)	C(CCCH)(NCO)(H)	C(CC[6a]HO)(CH3)(CHN)(H)	H(CCN)	121.2170	0.000	2	121.2170	0.000	2	121.9290	0.676	4	116.5870	4.516	314	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:C-2:	C-3:	C(CC3)(CHH)(H)	C(CCHH)2(CCH)(CN)	H(CCC)	C(CC3)(CHH)(H)	C(CCHH)2(CCH)(CN)	H(CCC)	113.3320	0.000	1	113.3320	0.000	1	113.3320	0.000	1	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CBrP)(H)	C(CH3)2(CCH)(OH)	H(CCC)	C(CCCO)(CBrP)(H)	C(CH3)2(CCH)(OH)	H(CCC)	115.0890	0.000	1	115.0890	0.000	1	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CCC)(H)	C(CCHH)(CH3)(CCH)(OH)	H(CCC)	C(CCCO)(CCC)(H)	C(CCHH)(CH3)(CCH)(OH)	H(CCC)	115.2240	0.000	1	115.2240	0.000	1	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CCH)(H)	C(CCHH)(CH3)(CCH)(OH)	H(CCC)	C(CCCO)(CCH)(H)	C(CCHH)(CH3)(CCH)(OH)	H(CCC)	116.7743	1.176	3	116.7743	1.383	3	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CCH)(H)	C(CH3)2(CCH)(OC)	H(CCC)	C(CCCO)(CCH)(H)	C(CH3)2(CCH)(OC)	H(CCC)	116.2120	0.000	1	116.2120	0.000	1	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CCH)(H)	C(CHHN)(CH3)(CCH)(OH)	H(CCC)	C(CCCO)(CCH)(H)	C(CHHN)(CH3)(CCH)(OH)	H(CCC)	116.3300	0.000	1	116.3300	0.000	1	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CCP)(H)	C(CH3)2(CCH)(OH)	H(CCC)	C(CCCO)(CCP)(H)	C(CH3)2(CCH)(OH)	H(CCC)	113.2380	0.202	4	113.2380	0.041	4	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CHH)(H)	C(CCCH)(CCHH)(CCH)(OH)	H(CCC)	C(CCCO)(CHH)(H)	C(CCCH)(CCHH)(CCH)(OH)	H(CCC)	116.6670	0.000	1	116.6670	0.000	1	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(OH)	H(CCC)	C(CCCO)(CHH)(H)	C(CCHH)(CH3)(CCH)(OH)	H(CCC)	116.9045	0.258	2	116.9045	0.067	2	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CHH)(H)	C(CC[6a]CO)(CCHH)(CCH)(OC)	H(CCC)	C(CCCO)(CHH)(H)	C(CC[6a]CO)(CCHH)(CCH)(OC)	H(CCC)	116.8250	0.000	1	116.8250	0.000	1	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(OH)	H(CCC)	C(CCCO)(CHH)(H)	C(CC[6a]HO)(CCHH)(CCH)(OH)	H(CCC)	116.9015	0.088	2	116.9015	0.008	2	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CHH)(H)	C(CH3)2(CCH)(OC)	H(CCC)	C(CCCO)(CHH)(H)	C(CH3)2(CCH)(OC)	H(CCC)	117.0300	0.000	1	117.0300	0.000	1	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CHO)(H)	C(CF3)2(CCH)(OH)	H(CCC)	C(CCCO)(CHO)(H)	C(CF3)2(CCH)(OH)	H(CCC)	118.4220	0.000	1	118.4220	0.000	1	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(CSiH)(H)	C(CC3)(CH3)(CCH)(OH)	H(CCC)	C(CCCO)(CSiH)(H)	C(CC3)(CH3)(CCH)(OH)	H(CCC)	116.1380	0.000	1	116.1380	0.000	1	115.9412	2.533	20	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:O-2:	C-3:	C(CC[5]CO)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	H(CCC)	C(CC[5]CO)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	H(CCC)	113.3585	1.305	2	113.3585	1.702	2	115.1375	4.878	4	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:O-2:	C-3:	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	H(CCC)	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	H(CCC)	117.2850	0.000	1	117.2850	0.000	1	115.1375	4.878	4	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-3:O-2:	C-3:	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	H(CCC)	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	H(CCC)	116.5480	0.000	1	116.5480	0.000	1	115.1375	4.878	4	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:C-3:H-1:	C[6]-4:C-4:C-3:O-2:	C-3:	C(CC[6]CO)(CHH)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(OH)	H(CCC)	C(CC[6]CO)(CHH)(H)	C(C[6]C[6]O[6]H)(CH3)(CCH)(OH)	H(CCC)	116.6260	0.591	4	116.6260	0.349	4	116.6260	0.349	4	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:N-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(NCoC)(H)	C(CC3)2(CHN)(OCo)	H(CCN)	C(CCCO)(NCoC)(H)	C(CC3)2(CHN)(OCo)	H(CCN)	120.7880	0.092	2	120.7880	0.008	2	120.1519	0.447	7	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:N-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(NCrC)(H)	C(CC3)2(CHN)(OCr)	H(CCN)	C(CCCO)(NCrC)(H)	C(CC3)2(CHN)(OCr)	H(CCN)	119.8590	0.000	1	119.8590	0.000	1	120.1519	0.447	7	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:N-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(NMnC)(H)	C(CC3)2(CHN)(OMn)	H(CCN)	C(CCCO)(NMnC)(H)	C(CC3)2(CHN)(OMn)	H(CCN)	119.3060	0.304	2	119.3060	0.092	2	120.1519	0.447	7	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:2:	3:	C-4:N-3:H-1:	C-4:C-4:C-3:O-2:	C-3:	C(CCCO)(NNiC)(H)	C(CC3)2(CHN)(ONi)	H(CCN)	C(CCCO)(NNiC)(H)	C(CC3)2(CHN)(ONi)	H(CCN)	120.5080	0.010	2	120.5080	0.000	2	120.1519	0.447	7	116.6743	5.215	36	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CCH)(H)	C(CH3)2(CCH)(CCO)	H(CCC)	C(CC3)(CCH)(H)	C(CH3)2(CCH)(CCO)	H(CCC)	116.4633	0.586	12	116.4633	0.343	12	116.6014	0.720	16	116.5966	4.737	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CHH)(H)	C(CCHH)(CH3)(CCH)(CCO)	H(CCC)	C(CC3)(CHH)(H)	C(CCHH)(CH3)(CCH)(CCO)	H(CCC)	116.5540	0.000	1	116.5540	0.000	1	116.6014	0.720	16	116.5966	4.737	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CHH)(H)	C(CCHH)(CHHS)(CCH)(COO)	H(CCC)	C(CC3)(CHH)(H)	C(CCHH)(CHHS)(CCH)(COO)	H(CCC)	116.6390	0.000	1	116.6390	0.000	1	116.6014	0.720	16	116.5966	4.737	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CHH)(H)	C(CH3)2(CCH)(COO)	H(CCC)	C(CC3)(CHH)(H)	C(CH3)2(CCH)(COO)	H(CCC)	115.7900	0.000	1	115.7900	0.000	1	116.6014	0.720	16	116.5966	4.737	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:C-3:	C-3:	C(CC3)(CHP)(H)	C(CCHH)2(CCH)(COO)	H(CCC)	C(CC3)(CHP)(H)	C(CCHH)2(CCH)(COO)	H(CCC)	119.0790	0.000	1	119.0790	0.000	1	116.6014	0.720	16	116.5966	4.737	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(CCH)(H)	C(CCHH)2(CCH)(NHS)	H(CCC)	C(CCCN)(CCH)(H)	C(CCHH)2(CCH)(NHS)	H(CCC)	115.1100	0.000	1	115.1100	0.000	1	115.1100	0.000	1	116.5966	4.737	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:3:	3:	C-4:C-3:H-1:	C[6]-4:C[6]-4:B[6]-3:C-3:	C-3:	C(CB[6]C[6]2)(CC[6a]H)(H)	C(C[6]C[6]2H)2(B[6]O[6]2)(CCH)	H(CCC)	C(CB[6]C[6]2)(CC[6a]H)(H)	C(C[6]C[6]2H)2(B[6]O[6]2)(CCH)	H(CCC)	116.2930	0.000	1	116.2930	0.000	1	116.2930	0.000	1	116.5966	4.737	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:3:	3:	C-4:N-3:H-1:	C-4:N-4:C-3:C-3:	C-3:	C(CCCN)(NCuC)(H)	C(CHHN)(NCHH)(CHN)2	H(CCN)	C(CCCN)(NCuC)(H)	C(CHHN)(NCHH)(CHN)2	H(CCN)	113.7095	2.982	2	113.7095	8.892	2	113.7095	8.892	2	116.5966	4.737	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:3:3:	3:	C-4:O-3:H-1:	C-4:C-4:N-3:C-3:	C-3:	C(CCCN)(OCo2)(H)	C(CHHO)2(NCoC)(CHO)	H(CCO)	C(CCCN)(OCo2)(H)	C(CHHO)2(NCoC)(CHO)	H(CCO)	124.0850	0.000	1	124.0850	0.000	1	124.0850	0.000	1	116.5966	4.737	21	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CBH)(H)	C(CH3)3(CCH)	H(CCC)	C(CC3)(CBH)(H)	C(CH3)3(CCH)	H(CCC)	115.6487	0.450	3	115.6487	0.203	3	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CBP)(H)	C(CH3)3(CCH)	H(CCC)	C(CC3)(CBP)(H)	C(CH3)3(CCH)	H(CCC)	110.1545	0.162	2	110.1545	0.026	2	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CBS)(H)	C(CH3)3(CCH)	H(CCC)	C(CC3)(CBS)(H)	C(CH3)3(CCH)	H(CCC)	112.8240	1.382	2	112.8240	1.909	2	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCC)(H)	C(CC3)(CH3)2(CCH)	H(CCC)	C(CC3)(CCC)(H)	C(CC3)(CH3)2(CCH)	H(CCC)	112.7100	0.000	1	112.7100	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCC)(H)	C(CH3)3(CCH)	H(CCC)	C(CC3)(CCC)(H)	C(CH3)3(CCH)	H(CCC)	110.8997	2.405	3	110.8997	5.784	3	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(H)	C(CC3)(CH3)2(CCH)	H(CCC)	C(CC3)(CCH)(H)	C(CC3)(CH3)2(CCH)	H(CCC)	115.7630	1.068	3	115.7630	1.142	3	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(H)	C(CCCH)(CH3)2(CCH)	H(CCC)	C(CC3)(CCH)(H)	C(CCCH)(CH3)2(CCH)	H(CCC)	116.6635	0.409	2	116.6635	0.168	2	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	H(CCC)	C(CC3)(CCH)(H)	C(CCHH)(CH3)2(CCH)	H(CCC)	116.1758	0.923	12	116.1758	0.852	12	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(H)	C(CCHH)(CHHO)(CH3)(CCH)	H(CCC)	C(CC3)(CCH)(H)	C(CCHH)(CHHO)(CH3)(CCH)	H(CCC)	114.2435	0.110	2	114.2435	0.012	2	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(H)	C(CCHO)(CH3)2(CCH)	H(CCC)	C(CC3)(CCH)(H)	C(CCHO)(CH3)2(CCH)	H(CCC)	116.5666	0.547	9	116.5666	0.299	9	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(H)	C(CC[3]HH)(CH3)2(CCH)	H(CCC)	C(CC3)(CCH)(H)	C(CC[3]HH)(CH3)2(CCH)	H(CCC)	116.8370	0.000	1	116.8370	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(H)	C(CC[6a]2H)(CHHO)(CH3)(CCH)	H(CCC)	C(CC3)(CCH)(H)	C(CC[6a]2H)(CHHO)(CH3)(CCH)	H(CCC)	116.3370	0.000	1	116.3370	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(H)	C(CC[6a]CH)(CH3)2(CCH)	H(CCC)	C(CC3)(CCH)(H)	C(CC[6a]CH)(CH3)2(CCH)	H(CCC)	116.2160	0.000	1	116.2160	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCH)(H)	C(CH3)3(CCH)	H(CCC)	C(CC3)(CCH)(H)	C(CH3)3(CCH)	H(CCC)	115.1900	0.000	1	115.1900	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCN)(H)	C(CH3)3(CCH)	H(CCC)	C(CC3)(CCN)(H)	C(CH3)3(CCH)	H(CCC)	112.5370	0.000	1	112.5370	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CCO)(H)	C(CH3)3(CCH)	H(CCC)	C(CC3)(CCO)(H)	C(CH3)3(CCH)	H(CCC)	115.0450	0.000	1	115.0450	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CCHH)(CC3)(CH3)(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CCHH)(CC3)(CH3)(CCH)	H(CCC)	115.7030	0.000	1	115.7030	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CCHH)(CCHN)(CH3)(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CCHH)(CCHN)(CH3)(CCH)	H(CCC)	116.2315	0.132	2	116.2315	0.017	2	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CCHH)(CCHO)(CH3)(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CCHH)(CCHO)(CH3)(CCH)	H(CCC)	115.8754	1.059	8	115.8754	1.122	8	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CCHN)(CH3)2(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CCHN)(CH3)2(CCH)	H(CCC)	116.4030	0.379	2	116.4030	0.144	2	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CCHO)(CH3)2(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CCHO)(CH3)2(CCH)	H(CCC)	115.8500	0.152	3	115.8500	0.023	3	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)(CH3)(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)(CH3)(CCH)	H(CCC)	115.4030	1.129	2	115.4030	1.274	2	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)2(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CC[6a]CO)(CCHH)2(CCH)	H(CCC)	115.1540	0.000	1	115.1540	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CC[6a]CO)(CH3)2(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CC[6a]CO)(CH3)2(CCH)	H(CCC)	116.1595	0.771	2	116.1595	0.595	2	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CC[6a]HN)(CHHP)(CH3)(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CC[6a]HN)(CHHP)(CH3)(CCH)	H(CCC)	116.5660	0.000	1	116.5660	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CC[6a]HO)(CCHH)(CH3)(CCH)	H(CCC)	113.5780	0.000	1	113.5780	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CC[6a]HO)(CHHS)(CH3)(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CC[6a]HO)(CHHS)(CH3)(CCH)	H(CCC)	115.4310	0.000	1	115.4310	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CC[6a]HO)(CN[5]HH)(CH3)(CCH)	H(CCC)	116.3480	0.000	1	116.3480	0.000	1	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHH)(H)	C(CPtHH)(CH3)2(CCH)	H(CCC)	C(CC3)(CHH)(H)	C(CPtHH)(CH3)2(CCH)	H(CCC)	116.0283	0.119	3	116.0283	0.014	3	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CHI)(H)	C(CC[6a]HO)(CH3)2(CCH)	H(CCC)	C(CC3)(CHI)(H)	C(CC[6a]HO)(CH3)2(CCH)	H(CCC)	117.3280	0.126	2	117.3280	0.016	2	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CC3)(CPP)(H)	C(CH3)3(CCH)	H(CCC)	C(CC3)(CPP)(H)	C(CH3)3(CCH)	H(CCC)	114.2660	0.910	4	114.2660	0.829	4	115.4217	3.093	79	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C-4:Si-4:C-4:C-3:	C-3:	C(CSiCC)(CHH)(H)	C(CCHN)(SiC3)(CH3)(CCH)	H(CCC)	C(CSiCC)(CHH)(H)	C(CCHN)(SiC3)(CH3)(CCH)	H(CCC)	115.6470	0.014	2	115.6470	0.000	2	115.6470	0.000	2	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C[5,5]-4:C-4:C-4:C-3:	C-3:	C(CC[5,5]CC)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	H(CCC)	C(CC[5,5]CC)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	H(CCC)	118.2940	3.391	3	118.2940	11.498	3	118.2940	11.498	3	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C[5,6]-4:C-4:C-4:C-3:	C-3:	C(CC[5,6]CC)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	H(CCC)	C(CC[5,6]CC)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	H(CCC)	114.5270	0.000	1	114.5270	0.000	1	114.5270	0.000	1	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-4:C-3:	C-3:	C(CC[5]CC)(CCH)(H)	C(C[5]C[5]O[5]H)(CH3)2(CCH)	H(CCC)	C(CC[5]CC)(CCH)(H)	C(C[5]C[5]O[5]H)(CH3)2(CCH)	H(CCC)	115.9210	0.000	1	115.9210	0.000	1	116.3798	0.114	4	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-4:C-3:	C-3:	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CH3)2(CCH)	H(CCC)	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CH3)2(CCH)	H(CCC)	116.6080	0.000	1	116.6080	0.000	1	116.3798	0.114	4	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	C[5]-4:C-4:C-4:C-3:	C-3:	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CH3)2(CCH)	H(CCC)	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CH3)2(CCH)	H(CCC)	116.4950	0.232	2	116.4950	0.054	2	116.3798	0.114	4	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:C-3:H-1:	N-4:C-4:C-4:C-3:	C-3:	C(CCCN)(CCN)(H)	C(NNiCH)(CH3)2(CCH)	H(CCC)	C(CCCN)(CCN)(H)	C(NNiCH)(CH3)2(CCH)	H(CCC)	123.1280	0.000	1	123.1280	0.000	1	123.1280	0.000	1	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:N-3:H-1:	N-4:C-4:C-4:C-3:	C-3:	C(CCCN)(NPdC)(H)	C(NPdCC)(CH3)2(CHN)	H(CCN)	C(CCCN)(NPdC)(H)	C(NPdCC)(CH3)2(CHN)	H(CCN)	118.6950	0.000	1	118.6950	0.000	1	119.2565	0.631	2	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	4:4:4:3:	3:	C-4:N-3:H-1:	N-4:C-4:C-4:C-3:	C-3:	C(CCCN)(NPtC)(H)	C(NPtCC)(CH3)2(CHN)	H(CCN)	C(CCCN)(NPtC)(H)	C(NPtCC)(CH3)2(CHN)	H(CCN)	119.8180	0.000	1	119.8180	0.000	1	119.2565	0.631	2	115.7194	4.123	92	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	5:3:2:1:	3:	C-4:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-3:O-2:H-1:	C-3:	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OH)(H)	H(CCC)	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OH)(H)	H(CCC)	116.9590	0.000	1	116.9590	0.000	1	117.5450	0.491	3	117.5450	0.491	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	5:3:2:1:	3:	C-4:C-3:H-1:	C[3x3,4,3x5,14x6]-5:C-3:O-2:H-1:	C-3:	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OSi)(H)	H(CCC)	C(CC[3x3,4,3x5,14x6]HO)(CC[6a]H)(H)	C(C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(CCH)(OSi)(H)	H(CCC)	117.8380	0.683	2	117.8380	0.467	2	117.5450	0.491	3	117.5450	0.491	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	6:3:1:1:	3:	C-4:C-3:H-1:	C[5x3,5x5,20x6]-6:C-3:H-1:H-1:	C-3:	C(CC[5x3,5x5,20x6]HH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(H)2	H(CCC)	C(CC[5x3,5x5,20x6]HH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(CCH)(H)2	H(CCC)	117.0500	0.000	1	117.0500	0.000	1	117.0500	0.000	1	117.0500	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:3:1:	6:3:3:1:	3:	C-4:C-3:H-1:	C[5x3,5x5,20x6]-6:C-3:C-3:H-1:	C-3:	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	H(CCC)	C(CC[5x3,5x5,20x6]CH)(CCH)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]5)(CCH)2(H)	H(CCC)	119.2750	0.419	2	119.2750	0.175	2	119.2750	0.175	2	119.2750	0.175	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	2:3:1:1:	3:	C-4:C-4:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CCCH)(CHHO)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	C(CCCH)(CHHO)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	121.4640	0.000	1	121.4640	0.000	1	121.2920	0.059	2	121.2920	0.059	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	2:3:1:1:	3:	C-4:C-4:H-1:	O-2:C-3:H-1:H-1:	C-3:	C(CCHH)(CHHO)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	C(CCHH)(CHHO)(H)	C(OC[6a])(CCH)(H)2	H(CCC)	121.1200	0.000	1	121.1200	0.000	1	121.2920	0.059	2	121.2920	0.059	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCCH)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CCCH)(CH3)(H)	C(CCH)(H)3	H(CCC)	116.9630	6.791	2	116.9630	46.118	2	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CCHH)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CCHH)(CH3)(H)	C(CCH)(H)3	H(CCC)	113.8441	15.235	11	113.8441	232.093	11	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[5a]HH)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[5a]HH)(CH3)(H)	C(CCH)(H)3	H(CCC)	122.8440	0.000	1	122.8440	0.000	1	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6,6]HH)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6,6]HH)(CH3)(H)	C(CCH)(H)3	H(CCC)	117.3765	0.837	2	117.3765	0.700	2	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]CH)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6a]CH)(CH3)(H)	C(CCH)(H)3	H(CCC)	121.0200	0.000	1	121.0200	0.000	1	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CC[6a]CO)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CC[6a]CO)(CH3)(H)	C(CCH)(H)3	H(CCC)	113.5900	0.000	1	113.5900	0.000	1	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)2(H)	C(CCH)(H)3	H(CCC)	C(CH3)2(H)	C(CCH)(H)3	H(CCC)	112.9824	5.923	18	112.9824	35.085	18	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CHHO)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CHHO)(CH3)(H)	C(CCH)(H)3	H(CCC)	107.3640	0.000	1	107.3640	0.000	1	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CN[5]CH)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CN[5]CH)(CH3)(H)	C(CCH)(H)3	H(CCC)	110.0740	0.000	1	110.0740	0.000	1	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CN[6]HH)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CN[6]HH)(CH3)(H)	C(CCH)(H)3	H(CCC)	122.7740	0.000	1	122.7740	0.000	1	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CPdCC)(CH3)(H)	C(CCH)(H)3	H(CCC)	C(CPdCC)(CH3)(H)	C(CCH)(H)3	H(CCC)	103.6010	0.000	1	103.6010	0.000	1	113.8978	87.058	40	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C-4:N-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(CH3)(NC3)(H)	C(CHN)(H)3	H(CCN)	C(CH3)(NC3)(H)	C(CHN)(H)3	H(CCN)	120.9232	0.545	4	120.9232	0.297	4	120.9232	0.297	4	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C[3]-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[3]H[3]O[3]N)(CH3)(H)	C(CC[3]H)(H)3	H(CC[3]C)	C(C[3]H[3]O[3]N)(CH3)(H)	C(CC[3]H)(H)3	H(CC[3]C)	107.4990	0.000	1	107.4990	0.000	1	107.4990	0.000	1	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[5a,6]C[6]C)(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	C(C[6]C[5a,6]C[6]C)(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	118.1430	0.000	1	118.1430	0.000	1	116.5700	4.949	2	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	C[6]-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(C[6]C[6]2Ru)(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	C(C[6]C[6]2Ru)(CH3)(H)	C(CC[6]H)(H)3	H(CC[6]C)	114.9970	0.000	1	114.9970	0.000	1	116.5700	4.949	2	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	P-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(PPtCC)(CH3)(H)	C(CHP)(H)3	H(CCP)	C(PPtCC)(CH3)(H)	C(CHP)(H)3	H(CCP)	121.1640	0.185	2	121.1640	0.034	2	117.8932	58.995	5	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	P-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(PReCC)(CH3)(H)	C(CHP)(H)3	H(CCP)	C(PReCC)(CH3)(H)	C(CHP)(H)3	H(CCP)	121.4880	0.397	2	121.4880	0.158	2	117.8932	58.995	5	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	P-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(PRhCC)(CH3)(H)	C(CHP)(H)3	H(CCP)	C(PRhCC)(CH3)(H)	C(CHP)(H)3	H(CCP)	104.1620	0.000	1	104.1620	0.000	1	117.8932	58.995	5	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	Si-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(SiC3)(CH3)(H)	C(CSiH)(H)3	H(CSiC)	C(SiC3)(CH3)(H)	C(CSiH)(H)3	H(CSiC)	119.7130	8.850	2	119.7130	78.325	2	119.8537	39.222	3	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:1:1:1:	3:	Si-4:C-4:H-1:	C-3:H-1:H-1:H-1:	C-3:	C(SiC[6]CH)(CH3)(H)	C(CSiH)(H)3	H(CSiC)	C(SiC[6]CH)(CH3)(H)	C(CSiH)(H)3	H(CSiC)	120.1350	0.000	1	120.1350	0.000	1	119.8537	39.222	3	115.0777	75.516	55	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:2:1:1:	3:	C-4:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CCHH)(CHHO)(H)	C(CCH)(OS)(H)2	H(CCC)	C(CCHH)(CHHO)(H)	C(CCH)(OS)(H)2	H(CCC)	108.1470	0.000	1	108.1470	0.000	1	107.9525	0.076	2	107.9525	0.076	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:2:1:1:	3:	C-4:C-4:H-1:	C-3:O-2:H-1:H-1:	C-3:	C(CHHO)(CH3)(H)	C(CCH)(OH)(H)2	H(CCC)	C(CHHO)(CH3)(H)	C(CCH)(OH)(H)2	H(CCC)	107.7580	0.000	1	107.7580	0.000	1	107.9525	0.076	2	107.9525	0.076	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(H)	C(CC[6a]C)(CCH)(H)2	H(CCC)	C(CCHH)(CH3)(H)	C(CC[6a]C)(CCH)(H)2	H(CCC)	115.5580	0.000	1	115.5580	0.000	1	120.4733	18.552	3	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)2(H)	C(CCC)(CCH)(H)2	H(CCC)	C(CCHH)2(H)	C(CCC)(CCH)(H)2	H(CCC)	122.2740	0.000	1	122.2740	0.000	1	120.4733	18.552	3	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)2(H)	C(CCH)(CCO)(H)2	H(CCC)	C(CCHH)2(H)	C(CCH)(CCO)(H)2	H(CCC)	123.5880	0.000	1	123.5880	0.000	1	120.4733	18.552	3	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHHN)(H)	C(CCH)(NCC)(H)2	H(CCC)	C(CC[5]HH)(CHHN)(H)	C(CCH)(NCC)(H)2	H(CCC)	108.8420	0.000	1	108.8420	0.000	1	108.6930	0.044	2	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(CCH)(NHH)(H)2	H(CCC)	C(CHHN)2(H)	C(CCH)(NHH)(H)2	H(CCC)	108.5440	0.000	1	108.5440	0.000	1	108.6930	0.044	2	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	C[5a]-3:C-3:H-1:H-1:	C-3:	C(CC[5a]HH)(CH3)(H)	C(C[5a]C[5a,6]N[5a])(CCH)(H)2	H(CCC)	C(CC[5a]HH)(CH3)(H)	C(C[5a]C[5a,6]N[5a])(CCH)(H)2	H(CCC)	122.9320	0.000	1	122.9320	0.000	1	122.9320	0.000	1	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(NCuC)(CCH)(H)2	H(CCC)	C(CHHN)2(H)	C(NCuC)(CCH)(H)2	H(CCC)	108.8560	0.000	1	108.8560	0.000	1	117.5773	31.303	6	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(NFeC)(CCH)(H)2	H(CCC)	C(CHHN)2(H)	C(NFeC)(CCH)(H)2	H(CCC)	123.3920	0.000	1	123.3920	0.000	1	117.5773	31.303	6	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(NMgC)(CCH)(H)2	H(CCC)	C(CHHN)2(H)	C(NMgC)(CCH)(H)2	H(CCC)	121.6405	0.009	2	121.6405	0.000	2	117.5773	31.303	6	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	N-3:C-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(NRhC)(CCH)(H)2	H(CCC)	C(CHHN)2(H)	C(NRhC)(CCH)(H)2	H(CCC)	114.9675	0.029	2	114.9675	0.001	2	117.5773	31.303	6	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	N[5]-3:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCHH)(H)	C(N[5]C[5,5a]C[5])(CCH)(H)2	H(CCC)	C(CN[5]HH)(CCHH)(H)	C(N[5]C[5,5a]C[5])(CCH)(H)2	H(CCC)	98.2766	0.000	1	98.2766	0.000	1	98.2766	0.000	1	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	N[5a]-3:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CCHH)(H)	C(N[5a]C[5a]2)(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CCHH)(H)	C(N[5a]C[5a]2)(CCH)(H)2	H(CCC)	118.4320	0.000	1	118.4320	0.000	1	118.4320	0.000	1	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CCHH)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CCHH)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	120.8390	0.000	1	120.8390	0.000	1	121.8390	2.000	2	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	N[6]-3:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CH3)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CH3)(H)	C(N[6]C[6]2)(CCH)(H)2	H(CCC)	122.8390	0.000	1	122.8390	0.000	1	121.8390	2.000	2	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)2(H)	C(SC[5]Cu)(CCH)(H)2	H(CCC)	C(CHHS)2(H)	C(SC[5]Cu)(CCH)(H)2	H(CCC)	106.5730	0.000	1	106.5730	0.000	1	108.1095	4.722	2	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:C-4:H-1:	S-3:C-3:H-1:H-1:	C-3:	C(CHHS)2(H)	C(SCuC)(CCH)(H)2	H(CCC)	C(CHHS)2(H)	C(SCuC)(CCH)(H)2	H(CCC)	109.6460	0.000	1	109.6460	0.000	1	108.1095	4.722	2	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:N-4:H-1:	C-3:C-3:H-1:H-1:	C-3:	C(CCHH)(NC3)(H)	C(CCH)(CHN)(H)2	H(CCN)	C(CCHH)(NC3)(H)	C(CCH)(CHN)(H)2	H(CCN)	112.8550	0.000	1	112.8550	0.000	1	112.8550	0.000	1	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:N-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCHH)(H)	C(CHN)(NCC)(H)2	H(CCN)	C(CHHN)(NCHH)(H)	C(CHN)(NCC)(H)2	H(CCN)	115.1000	0.000	1	115.1000	0.000	1	114.4085	0.956	2	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:N-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(CHHN)(NCHH)(H)	C(CHN)(NCH)(H)2	H(CCN)	C(CHHN)(NCHH)(H)	C(CHN)(NCH)(H)2	H(CCN)	113.7170	0.000	1	113.7170	0.000	1	114.4085	0.956	2	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	C-4:N-4:H-1:	C[6a]-3:C-3:H-1:H-1:	C-3:	C(CC[6a]HH)(NCdHH)(H)	C(C[6a]C[6a]2)(CHN)(H)2	H(CCN)	C(CC[6a]HH)(NCdHH)(H)	C(C[6a]C[6a]2)(CHN)(H)2	H(CCN)	107.2430	0.000	1	107.2430	0.000	1	107.2430	0.000	1	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	N-4:C-4:H-1:	O-3:C-3:H-1:H-1:	C-3:	C(NCaCC)(CHHO)(H)	C(OCaC)(CHN)(H)2	H(CCN)	C(NCaCC)(CHHO)(H)	C(OCaC)(CHN)(H)2	H(CCN)	110.6480	0.000	1	110.6480	0.000	1	109.2797	2.710	3	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	N-4:C-4:H-1:	O-3:C-3:H-1:H-1:	C-3:	C(NCuCC)(CHHO)(H)	C(OCuH)(CHN)(H)2	H(CCN)	C(NCuCC)(CHHO)(H)	C(OCuH)(CHN)(H)2	H(CCN)	109.7380	0.000	1	109.7380	0.000	1	109.2797	2.710	3	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	N-4:C-4:H-1:	O-3:C-3:H-1:H-1:	C-3:	C(NSrCC)(CHHO)(H)	C(OSrC)(CHN)(H)2	H(CCN)	C(NSrCC)(CHHO)(H)	C(OSrC)(CHN)(H)2	H(CCN)	107.4530	0.000	1	107.4530	0.000	1	109.2797	2.710	3	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	N-4:C-4:H-1:	S-3:C-3:H-1:H-1:	C-3:	C(NReHH)(CHHS)(H)	C(SReC)(CHN)(H)2	H(CCN)	C(NReHH)(CHHS)(H)	C(SReC)(CHN)(H)2	H(CCN)	111.2190	0.000	1	111.2190	0.000	1	111.2190	0.000	1	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:1:1:	3:	P-4:C-4:H-1:	C-3:N-3:H-1:H-1:	C-3:	C(PC[6a]2Pt)(CHHN)(H)	C(CHP)(NCH)(H)2	H(CCP)	C(PC[6a]2Pt)(CHHN)(H)	C(CHP)(NCH)(H)2	H(CCP)	121.6160	0.000	1	121.6160	0.000	1	121.6160	0.000	1	114.5702	45.217	27	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	C-3:C-3:C-3:H-1:	C-3:	C(CCCH)(CH3)(H)	C(CCH)2(CCO)(H)	H(CCC)	C(CCCH)(CH3)(H)	C(CCH)2(CCO)(H)	H(CCC)	118.2660	0.000	1	118.2660	0.000	1	118.2660	0.000	1	120.6750	11.607	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:3:1:	3:	C-4:C-4:H-1:	N[5]-3:C-3:C-3:H-1:	C-3:	C(CN[5]CH)(CCCH)(H)	C(N[5]C[5]2)(CCH)(COO)(H)	H(CCC)	C(CN[5]CH)(CCCH)(H)	C(N[5]C[5]2)(CCH)(COO)(H)	H(CCC)	123.0840	0.000	1	123.0840	0.000	1	123.0840	0.000	1	120.6750	11.607	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:3:3:2:	3:	C-4:C-4:H-1:	C[6a]-3:C-3:C-3:O-2:	C-3:	C(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	H(CCC)	C(CC[6a]CO)(CH3)(H)	C(C[6a]C[6a]2)(CCH)(CNN)(OH)	H(CCC)	110.9270	0.000	1	110.9270	0.000	1	110.9270	0.000	1	110.9270	0.000	1	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:4:1:1:	3:	C[5]-4:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[5]C[5]P[5]H)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	C(C[5]C[5]P[5]H)(CCHH)(H)	C(CC[5]H)(CCHH)(H)2	H(CC[5]C)	120.6520	0.000	1	120.6520	0.000	1	120.6520	0.000	1	116.6213	100.244	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:4:1:1:	3:	C[6]-4:C-4:H-1:	C-3:C-4:H-1:H-1:	C-3:	C(C[6]O[6]2H)(CCHH)(H)	C(CC[6]H)(CH3)(H)2	H(CC[6]C)	C(C[6]O[6]2H)(CCHH)(H)	C(CC[6]H)(CH3)(H)2	H(CC[6]C)	105.2220	0.000	1	105.2220	0.000	1	105.2220	0.000	1	116.6213	100.244	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:4:1:1:	3:	N[5]-4:C-4:H-1:	C-3:N-4:H-1:H-1:	C-3:	C(N[5]C[5]2H)(CHHN)(H)	C(CN[5]H)(NH3)(H)2	H(CN[5]C)	C(N[5]C[5]2H)(CHHN)(H)	C(CN[5]H)(NH3)(H)2	H(CN[5]C)	123.9900	0.000	1	123.9900	0.000	1	123.9900	0.000	1	116.6213	100.244	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C-3:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(H)	C(CC[5,6,6]O)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CH3)(H)	C(CC[5,6,6]O)(CH3)(CCH)(H)	H(CCC)	121.7080	0.000	1	121.7080	0.000	1	121.7080	0.000	1	119.1778	24.462	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	C[6a]-3:C-4:C-3:H-1:	C-3:	C(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	H(CCC)	C(CC[6a]CH)(CH3)(H)	C(C[6a]C[6a]2)(CCCH)(CCH)(H)	H(CCC)	121.1310	0.000	1	121.1310	0.000	1	121.1310	0.000	1	119.1778	24.462	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:4:3:1:	3:	C-4:C-4:H-1:	N[5]-3:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(CH3)(H)	C(N[5]C[5]2)(CH3)(CCH)(H)	H(CCC)	C(CN[5]CH)(CH3)(H)	C(N[5]C[5]2)(CH3)(CCH)(H)	H(CCC)	110.3380	0.000	1	110.3380	0.000	1	110.3380	0.000	1	119.1778	24.462	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:H-1:	C-3:C-4:N-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHN)(H)	C(CC[6]H)(CHHO)(NCC)(H)	H(CC[6]C)	C(C[6]C[6]2H)(CCHN)(H)	C(CC[6]H)(CHHO)(NCC)(H)	H(CC[6]C)	121.3560	0.000	2	121.3560	0.000	2	121.3560	0.000	2	119.1778	24.462	5	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCCH)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCCH)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	120.9630	0.000	1	120.9630	0.000	1	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)(CH3)(H)	C(CCHH)(CCH)(H)2	H(CCC)	119.9669	6.686	7	119.9669	44.696	7	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(H)	C(CC[6,6]HH)(CCH)(H)2	H(CCC)	C(CCHH)(CH3)(H)	C(CC[6,6]HH)(CCH)(H)2	H(CCC)	108.5640	0.000	1	108.5640	0.000	1	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CH3)(H)	C(CHHN)(CCH)(H)2	H(CCC)	C(CCHH)(CH3)(H)	C(CHHN)(CCH)(H)2	H(CCC)	120.7540	3.784	2	120.7540	14.322	2	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHHO)(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CCHH)(CHHO)(H)	C(CH3)(CCH)(H)2	H(CCC)	121.2720	0.000	1	121.2720	0.000	1	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(CHHO)(H)	C(CHHO)(CCH)(H)2	H(CCC)	C(CCHH)(CHHO)(H)	C(CHHO)(CCH)(H)2	H(CCC)	104.6500	0.000	1	104.6500	0.000	1	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CCHH)2(H)	C(CCHH)(CCH)(H)2	H(CCC)	115.7108	11.700	7	115.7108	136.897	7	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(H)	C(CH3)(CCH)(H)2	H(CCC)	C(CCHH)2(H)	C(CH3)(CCH)(H)2	H(CCC)	122.3520	0.961	3	122.3520	0.924	3	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)2(H)	C(CHHN)(CCH)(H)2	H(CCC)	C(CCHH)2(H)	C(CHHN)(CCH)(H)2	H(CCC)	106.6190	3.854	2	106.6190	14.851	2	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CC[3]HH)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	121.8690	0.000	1	121.8690	0.000	1	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CN[5]HH)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CN[5]HH)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	98.2106	0.000	1	98.2106	0.000	1	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CN[5a]HH)(CCHH)(H)	C(CN[5a]HH)(CCH)(H)2	H(CCC)	C(CN[5a]HH)(CCHH)(H)	C(CN[5a]HH)(CCH)(H)2	H(CCC)	119.0060	0.000	1	119.0060	0.000	1	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CN[6]HH)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	C(CN[6]HH)(CCHH)(H)	C(CCHH)(CCH)(H)2	H(CCC)	120.8480	0.000	1	120.8480	0.000	1	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CRhCH)(CCHH)(H)	C(CRhCH)(CCH)(H)2	H(CCC)	C(CRhCH)(CCHH)(H)	C(CRhCH)(CCH)(H)2	H(CCC)	121.9203	0.549	3	121.9203	0.301	3	117.2715	72.502	32	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[3]-4:C-3:H-1:H-1:	C-3:	C(CC[3]HH)(CCHH)(H)	C(C[3]C[3]N[3]H)(CCH)(H)2	H(CCC)	C(CC[3]HH)(CCHH)(H)	C(C[3]C[3]N[3]H)(CCH)(H)2	H(CCC)	121.9860	0.000	1	121.9860	0.000	1	121.9860	0.000	1	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[5]-4:C-3:H-1:H-1:	C-3:	C(CC[5]HH)(CHHN)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	H(CCC)	C(CC[5]HH)(CHHN)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	H(CCC)	111.2920	0.000	1	111.2920	0.000	1	111.2920	0.000	1	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	C[6,6]-4:C-3:H-1:H-1:	C-3:	C(CC[6,6]HH)(CH3)(H)	C(C[6,6]C[5,6,6]C[6]O[6])(CCH)(H)2	H(CCC)	C(CC[6,6]HH)(CH3)(H)	C(C[6,6]C[5,6,6]C[6]O[6])(CCH)(H)2	H(CCC)	117.4260	0.774	2	117.4260	0.598	2	117.4260	0.598	2	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(NAlCC)(CCH)(H)2	H(CCC)	C(CHHN)2(H)	C(NAlCC)(CCH)(H)2	H(CCC)	122.8895	0.052	2	122.8895	0.003	2	118.8176	33.170	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(NCuCH)(CCH)(H)2	H(CCC)	C(CHHN)2(H)	C(NCuCH)(CCH)(H)2	H(CCC)	112.9570	0.000	1	112.9570	0.000	1	118.8176	33.170	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(NFeCC)(CCH)(H)2	H(CCC)	C(CHHN)2(H)	C(NFeCC)(CCH)(H)2	H(CCC)	120.5350	0.000	1	120.5350	0.000	1	118.8176	33.170	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(NFeCH)(CCH)(H)2	H(CCC)	C(CHHN)2(H)	C(NFeCH)(CCH)(H)2	H(CCC)	123.2920	0.000	1	123.2920	0.000	1	118.8176	33.170	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(NH3)(CCH)(H)2	H(CCC)	C(CHHN)2(H)	C(NH3)(CCH)(H)2	H(CCC)	107.1320	0.000	1	107.1320	0.000	1	118.8176	33.170	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)2(H)	C(NNiCC)(CCH)(H)2	H(CCC)	C(CHHN)2(H)	C(NNiCC)(CCH)(H)2	H(CCC)	120.4230	0.016	2	120.4230	0.000	2	118.8176	33.170	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:C-4:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)2(H)	C(PCoCC)(CCH)(H)2	H(CCC)	C(CHHP)2(H)	C(PCoCC)(CCH)(H)2	H(CCC)	113.2480	1.136	2	113.2480	1.290	2	113.2480	1.290	2	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	H(CCN)	C(CCHH)(NC3)(H)	C(CCHH)(CHN)(H)2	H(CCN)	119.6706	12.869	5	119.6706	165.601	5	116.9263	177.667	6	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:N-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(CCHH)(NH3)(H)	C(CCHH)(CHN)(H)2	H(CCN)	C(CCHH)(NH3)(H)	C(CCHH)(CHN)(H)2	H(CCN)	103.2050	0.000	1	103.2050	0.000	1	116.9263	177.667	6	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:N-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(CHHN)(NCHH)(H)	C(NH3)(CHN)(H)2	H(CCN)	C(CHHN)(NCHH)(H)	C(NH3)(CHN)(H)2	H(CCN)	111.7205	10.333	2	111.7205	106.770	2	111.7205	106.770	2	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	C-4:P-4:H-1:	P-4:C-3:H-1:H-1:	C-3:	C(CHHP)(PCCW)(H)	C(PCCW)(CHP)(H)2	H(CCP)	C(CHHP)(PCCW)(H)	C(PCCW)(CHP)(H)2	H(CCP)	114.3480	0.000	1	114.3480	0.000	1	114.3480	0.000	1	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	N-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(NCoCC)(CCHH)(H)	C(CHHN)(CHN)(H)2	H(CCN)	C(NCoCC)(CCHH)(H)	C(CHHN)(CHN)(H)2	H(CCN)	115.7120	0.000	1	115.7120	0.000	1	111.6833	24.346	3	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	N-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(NMnHH)(CCHH)(H)	C(CHHN)(CHN)(H)2	H(CCN)	C(NMnHH)(CCHH)(H)	C(CHHN)(CHN)(H)2	H(CCN)	113.1580	0.000	1	113.1580	0.000	1	111.6833	24.346	3	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	N-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(NNiHH)(CCHH)(H)	C(CHHN)(CHN)(H)2	H(CCN)	C(NNiHH)(CCHH)(H)	C(CHHN)(CHN)(H)2	H(CCN)	106.1800	0.000	1	106.1800	0.000	1	111.6833	24.346	3	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	N-4:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(NCoCH)(CHHN)(H)	C(NCoCH)(CHN)(H)2	H(CCN)	C(NCoCH)(CHHN)(H)	C(NCoCH)(CHN)(H)2	H(CCN)	120.9160	0.000	1	120.9160	0.000	1	115.2575	39.952	4	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	N-4:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(NCuCH)(CHHN)(H)	C(NCuCC)(CHN)(H)2	H(CCN)	C(NCuCH)(CHHN)(H)	C(NCuCC)(CHN)(H)2	H(CCN)	107.5380	0.000	1	107.5380	0.000	1	115.2575	39.952	4	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	N-4:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(NMnHH)(CHHN)(H)	C(NMnHH)(CHN)(H)2	H(CCN)	C(NMnHH)(CHHN)(H)	C(NMnHH)(CHN)(H)2	H(CCN)	119.9020	0.000	1	119.9020	0.000	1	115.2575	39.952	4	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	N-4:C-4:H-1:	N-4:C-3:H-1:H-1:	C-3:	C(NZnHH)(CHHN)(H)	C(NZnHH)(CHN)(H)2	H(CCN)	C(NZnHH)(CHHN)(H)	C(NZnHH)(CHN)(H)2	H(CCN)	112.6740	0.000	1	112.6740	0.000	1	115.2575	39.952	4	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(PC[6]2Ru)(CCHH)(H)	C(CCHH)(CHP)(H)2	H(CCP)	C(PC[6]2Ru)(CCHH)(H)	C(CCHH)(CHP)(H)2	H(CCP)	120.0230	0.218	2	120.0230	0.047	2	118.2313	49.220	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(PC[6a]2Ag)(CCHH)(H)	C(CHHP)(CHP)(H)2	H(CCP)	C(PC[6a]2Ag)(CCHH)(H)	C(CHHP)(CHP)(H)2	H(CCP)	122.4800	0.000	1	122.4800	0.000	1	118.2313	49.220	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(PC[6a]3)(CCHH)(H)	C(CH3)(CHP)(H)2	H(CCP)	C(PC[6a]3)(CCHH)(H)	C(CH3)(CHP)(H)2	H(CCP)	118.2820	0.000	1	118.2820	0.000	1	118.2313	49.220	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(PC[6a]PtC)(CCHH)(H)	C(CCHH)(CHP)(H)2	H(CCP)	C(PC[6a]PtC)(CCHH)(H)	C(CCHH)(CHP)(H)2	H(CCP)	120.3120	0.000	1	120.3120	0.000	1	118.2313	49.220	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(PCoCC)(CCHH)(H)	C(CHHP)(CHP)(H)2	H(CCP)	C(PCoCC)(CCHH)(H)	C(CHHP)(CHP)(H)2	H(CCP)	101.1870	0.000	1	101.1870	0.000	1	118.2313	49.220	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:1:1:	3:	P-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C-3:	C(PPtCC)(CCHH)(H)	C(CCHH)(CHP)(H)2	H(CCP)	C(PPtCC)(CCHH)(H)	C(CCHH)(CHP)(H)2	H(CCP)	121.7715	0.343	2	121.7715	0.118	2	118.2313	49.220	8	116.8448	61.954	70	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:3:3:1:	3:	C-4:C-4:H-1:	C-4:C-3:N-3:H-1:	C-3:	C(CCCH)(CCHN)(H)	C(CHHO)(CCH)(NCC)(H)	H(CCC)	C(CCCH)(CCHN)(H)	C(CHHO)(CCH)(NCC)(H)	H(CCC)	121.8910	0.000	2	121.8910	0.000	2	121.8910	0.000	2	121.8910	0.000	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHH)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	H(CCC)	C(CCCH)(CCHH)(H)	C(CN[5]HH)(CCHH)(CCH)(H)	H(CCC)	121.1330	0.000	1	121.1330	0.000	1	119.8001	31.740	8	119.8001	31.740	8	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CCHN)(H)	C(CH3)2(CCH)(H)	H(CCC)	C(CCCH)(CCHN)(H)	C(CH3)2(CCH)(H)	H(CCC)	121.7700	0.000	2	121.7700	0.000	2	119.8001	31.740	8	119.8001	31.740	8	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CH3)(H)	C(CCHN)(CH3)(CCH)(H)	H(CCC)	C(CCCH)(CH3)(H)	C(CCHN)(CH3)(CCH)(H)	H(CCC)	105.9280	0.000	1	105.9280	0.000	1	119.8001	31.740	8	119.8001	31.740	8	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)(CHHO)(H)	C(CH3)2(CCH)(H)	H(CCC)	C(CCCH)(CHHO)(H)	C(CH3)2(CCH)(H)	H(CCC)	121.4830	0.000	1	121.4830	0.000	1	119.8001	31.740	8	119.8001	31.740	8	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CCCH)2(H)	C(CCHO)(CH3)(CCH)(H)	H(CCC)	C(CCCH)2(H)	C(CCHO)(CH3)(CCH)(H)	H(CCC)	121.6185	0.077	2	121.6185	0.006	2	119.8001	31.740	8	119.8001	31.740	8	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:4:3:1:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C-3:	C(CN[5]CH)(CCCH)(H)	C(CH3)2(CCH)(H)	H(CCC)	C(CN[5]CH)(CCCH)(H)	C(CH3)2(CCH)(H)	H(CCC)	123.0800	0.000	1	123.0800	0.000	1	119.8001	31.740	8	119.8001	31.740	8	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:4:3:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-3:N-3:	C-3:	C(CCCN)(CC3)(H)	C(CH3)2(CCH)(NCH)	H(CCC)	C(CCCN)(CC3)(H)	C(CH3)2(CCH)(NCH)	H(CCC)	117.9400	0.028	2	117.9400	0.001	2	117.9400	0.001	2	117.9400	0.001	2	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:4:4:3:	3:	C-4:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(CCCN)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	C(CCCN)(CC3)(H)	C(CH3)3(CCH)	H(CCC)	118.0825	0.006	2	118.0825	0.000	2	118.0825	0.000	2	119.3817	5.064	3	115.9250	15.369	6774	115.9250	15.369	6774
930	490	951	0:SP2_SP-NON_SP3	C	C	H	4:4:1:	4:4:4:3:	3:	P-4:C-4:H-1:	C-4:C-4:C-4:C-3:	C-3:	C(PC[6a]2Ru)(CC3)(H)	C(CHHP)2(CH3)(CHP)	H(CCP)	C(PC[6a]2Ru)(CC3)(H)	C(CHHP)2(CH3)(CHP)	H(CCP)	121.9800	0.000	1	121.9800	0.000	1	121.9800	0.000	1	119.3817	5.064	3	115.9250	15.369	6774	115.9250	15.369	6774